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Chk gaussian

chk gaussian The Gaussian 09 methane input deck is: %chk=methane. chk file and click open. exe utility distributed with Gaussian. 20895521 0. Parsing of the results is performed with the cclib library and by default all of its output is stored in the output_parameters node. log or . 658487 C -2. fch). 021555 -1. Running Gaussian 03 jobs through the PBS queueing system on the CIP-F cluster requires the combination of input information for the queueing system and for Gaussian 03. If you do a hard interrupt on a Gaussian job, it sometimes crashes in the middle of writing to the checkpoint file, or before it has a chance to. How can I use the . Chkmove is another utility provided with Gaussian. %Chk=3D= test435. The software used is Gaussian and VMD, although the process is similar for a number of different packages and visualisers. Nakajima, Friday 18th, 2016 at K. In principle, Gaussian could be made to form the electric dipole perturbed density when calculating the shielding tensor and store the result in the chk, which should give you most of what you would need to later run a spin-spin calculation. log and water. chk produced in the optimization run to ln5_hf. The problem appears when one reads in a chk file in order to visualize MO's. The latter can be obtained on addition of the formcheck keyword during a wavefunction calculation with Gaussian. A new view window opens containing the optimized molecule. When the calculation terminated succesfully, make the fchk file using the following command: formchk gaussian. Solution: Operation on . fchk the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc. is a tool for inspecting the input and output files generated by Gaussian 03. An MC-SCF calculation is a combination of an SCF computation with a full CI involving a subset of the orbitals; this subset is known as the active space. wfn ! Now, let's assume that the calculation was run without generation of wfn file (you have a *. Users can also divide a long-time job into many 4-hour short jobs since jobs with walltime less than or equal to 4 hours can use the buy-in nodes (55% of all nodes) in HPCC. 845220 -1. Here is an example of a Gaussian Slurm job submission file that runs on 8 cores on a single node using 50GB of memory for up to 1 hour. This is a bug in Gaussian and it exists there for a long time. Create a new input from your old results, i. Is it possible that the filename extension is misspelled? Similar file extensions in our database:. Gaussian cube files. Note on chk-files: You may experience difficulties if you mix different versions (g09 and g03) or revisions of gaussian. 0,1. I’m using Gaussian 9, during the Gaussian is an electronic structure program used by chemists, Checkpoint-files named in %chk directives are identified and copied into the compute node's job The . 000000. 01] Quick Links. (61) Transition State Search (QST2 & QST3) and IRC with Gaussian09 (39) A new beginning (36) Polarizability and Hyperpolarizability in Gaussian (32) Multiconfigurational methods (CI, CC, CASSCF, CASPT2) (26) chk, fch. com input file. By default, formchk creates a text version of the checkpoint file known as the “formatted checkpoint file. The second step reads the NLMOs from the checkpoint file and writes them into a Gaussian output file in a format suitable for visualization with MOLDEN: %Chk=ch4. com and/or check file job_name. wfu or work. chk #P B3LYP/6-31g* Opt Biotin, HF, 6-31G*, 1/9-05 -1 1 # write Gaussian input file for the i-th excited state, will calculate absorption and emission (including excited state geom optimisation), and can get Stokes shift cat > ${gjfname} . Add %Chk=foo. CHK file to . log file for your results. 657078 0. This library was developed targeting Arduino applications. E. To run a PBS job for Gaussian in AFRL (Mustang), you just need a command: submit_g16 job_name (supposedly you have an input file named job_name. Example of Thermochemistry Calculation in Gaussian 09. chk file. edu Gaussian 16 version B. 0 gaussian. Gaussian is an electronic structure programs. chk’ There should now be a file chkname. %chk specify a check point file name to save and # line (Route section) specify the methods of Gaussian calculations. gjf << EOF %oldchk=01_SCRF_${name}_${solvent} The 0. 0 r4=1. fchk Missing data for FChkPn. Example Gaussian 09 or Gaussian 16 input files to generate a wfx file: Example # 1: Basic example for a spin-unpolarized calculation. When Gaussian is finished running, you will receive a message in Gaussview. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. Here is an example: Please share the script to change chk and fchk files. chk has the same name as . 02, g09 may not run properly. Fix. Setting up and Running Gaussian Jobs. Gaussian is run from the command line, and does not provide a graphical interface. With the default template file, defined checkpoint files that exist in the submit directory are copied from submit directory to run directory and from run directory to submit directory. chk Saved File Fragment. Recent versions can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. The file looks as follows: %Oldchk=adenine. Meaning of sample input file %Chk=zh1 #P BLYP/6-31G(d) Opt Guess=Read Geom=Checkpoint Freq zeolite energy calc 0 1 %Chk=zh1 This sets the name of the checkpoint file to be zh1. Gaussian is a computer program for computational chemistery initially released in 1970 by John Popel and his research group at Carnegie-Mellon University as Gaussian 70. d2e Gaussian Two-Electron Integral Derivative File. I hope this helps! foo. Submit. And writes corresponding cubegen to a txt file. This is the latter case. chk %mem=8GB %nproc=4 # hf/6-31g Title Card Required 0 1 C 0. 0. Note: Saving the checkpoint file over NFS will likely slow your job down. 0. 11714500 0. The options geom=AllCheck and Freq=ReadFC are described in the Gaussian manual. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF The . chk is the name of a checkpoint file in the current directory. script Important parameter "#$ -pe shm 4" requests a single node with 4 processors. cube files of orbitals, densities, electrostatic potentials, etc. DESCRIPTION. mol2 or . During the calculation Gaussian writes an output file (. Since the local scratch directory is deleted when your job ends, you may want to store Gaussian's checkpoint file — Gau-pid. . 0000000000 -0. Click on the file tab in the main gaussview window and choose open file and select the im. chk #t sp b3lyp/6-31g This is an example gaussian job file 0 3 O 0. chk. 1 Gaussian 09 can address single scratch files of up to 16 GB on 32-bit operating systems such as Windows and IA32 Linux. We will learn later on how to create formatted checkpoint files, the FCHK or FCH files, and those contain ASCI characters and can be read. You must be added to the gaussian unix group in order to run g09 which should be specifically requested when requesting a research account. You cannot open a chk file. 462151 R2 = 1. Gaussian. If you have chk files of your optimization jobs you can format it to fchk and then AIMAll generates wfx from fchk. 0000 C 1. 3570-1. The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies the checkpoint file will be saved in /home/foo/gaussian/727 as 727. 9200071213 H 0. (see Options) The chkchk utility displays the route and title sections from a checkpoint file, and indicates other information that is present within it. Create your molecule and run a geometry optimization as stated in 3 and 4. chk Epidata Defined Checks. fchk example. 3. chk file and you want a *wfn file): I am Using Gaussian 16 rev D. Normally Gaussian will terminate with a line such as Job cpu time: 0 days 0 hours 26 minutes 18. Frequency Computation The input file specified two jobs to be performed. Cite When running the Gaussian calculation there are two ways in which you can get the desired formatted checkpoint file. In the new window, select “Job Type”, change “Energy” -> “Opt+freq” -> change “Default” for the option of “Compute Raman” to “Yes”. FCHK file on Window OS การแปลงไฟล์ chk ให้เป็นไฟล์ fchk Powered by Rangsiman Ketkaew Computational Chemistry Research Unit (CCRU Normal termination of Gaussian. Keep Select the . 00000 H -0. These names are hard-coded and cannot be changed. The first is a walltime, the second is when Gaussian reaches the max number of iterations. 0000 C-0. 0000 0. 363127 A5 =3D 81. chk — in a different location, to be able to restart your computation in case of failure. CHk file in Gaussian09W window by File>open>filelocation of . C -0. gau Chkchk is a utility provided with the Gaussian distribution. Consider this as improving the readability of your input. gjf Gaussian Input Data. This may be accomplished by naming the checkpoint file, providing an explicit name and/or location for it, via a %Chk command within the Gaussian input file. fchk files are needed, we use the Gaussian built-in command formchk to generate the *. fchk from the checkpoint file filename. edu to be added to the group. 315090 H -2. hirshfeld need the electro density information for each atom, I only provide H, C, N, O, P, S's data. fch/fchk into Multiwfn, enter main function 100, select subfunction 2, then select option 9 and input "y" to export current wavefunction to . 21479 0 Sample Gaussian Input File. 1. Setting up the initial input is not difficult. The following input file (ch3cl. cube "). sh. methyl chloride. 730528 H -2. Files such as File0001. cube The latter is read by Jmol sgausbatch uses the following Link 0 commands in your Gaussian input file to define an appropriate allocation: %Mem %NProcShared (or %Cpu) %LindaWorkers (or %NprocLinda) sgausbatch also uses the %Chk command to handle the checkpoint file. 01 or newer. Gaussian is capable of predicting: • Many properties of molecules and reactions. ml2) CIF Files (. (Of course, writing the input file by hand is a possibility, as well. In other cases, the queueing system kills a job after say 48:00:00 hours, but the job hasn't yet finished, or it is in the middle of writing to the checkpoint file. Also I've been saving my . To solve this problem, you can prepare two-step Gaussian jobs. Finds NAE, NVA and unique molecule orbitals in the specified excited state. e. 05. % NProcShared = 16 % chk =. Transition state search. chk DB/TextWorks Check Textbase Problem Report. a4=120. After the Gaussian calculation is complete, open Gaussian. 5. chk) file, or write to new file. 3. Specifying more cores than needed may actually slow down a job. It takes the name of the checkpoint file as its argument. chk file; Gaussian Logfile. It is useful for determining the contents of random checkpoint files whose purpose has been forgotten and whose names are non-descriptive. fchk file based on output *. chk. charge – Charge of the molecule 如果结构已经优化完了但是chk没留着,拿Gaussian重新算个单点得到chk,formchk转成fch后给Multiwfn做输入文件 怎么产生拓扑文件看 几种生成有机分子GROMACS拓扑文件的工具 This MATLAB function returns the start and stop indices of a segment of the data array, data, that best matches the search array, signal. 5027-0. fchk Now, all the Gaussian related calculations are done. chk file to a formatted *. I used GAUSSIAN/GAUSSVIEW to calculate the GIAO Magnetic shielding tensor (ppm), but I forgot to calculate the Nuclear spin-spin coupling J (Hz). The! output!comprises!of!a!. 4627 0. The benefits of parallelism depend on the type of Gaussian job. • Molecular energies and structures. ## -n number of processors ## -x input xyz ## -c connectivity file ## -r regions file ## -o output xyz file ## -l output log file lichem -n 20 -x Gaussian. Then, save as an input file and run in Gaussian. ), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Gaussian is the most popular general purpose electronic structure program. chk file or . C. chk. log) contains all of the job information. By using the option freq=SaveNM, the frequency information will be saved in the checkpoint file anisole_S0. Note that the %NProcShared=2 is required to tell Gaussian to use two processors per node. You will need this to check status, etc. 01, and I want to perform relaxed surface scans where I vary a bond distance. However, works just great with any C++. Molecular structures can be built by hand or can be read from PDB files or from a number of different Gaussian files (com, chk, fchk, cub, or log). 073869 H -0. gjf or. CHK are repaired by Chkdsk or Scandisk in Windows. chk #p opt b3lyp/6-31g(d) scrf=(smd,solvent=thf) Optimization of the full dyad 0 1 C -4. %NProcShared=2 %mem=1500MB %chk=divsoh. 22000 0. ca For having wfx file your Gaussian version I think should be D. Example of a Gaussian input file: %Chk=btn. chk Then use the Gaussian utility to convert the chk file into a formatted file: formchk file. Last updated on: 23 July 2019. chk #CCSD 6-31G(d) scf=tight run 0 1 N N 1 1. electrostatic potential: Gaussview-Open-optimized . chk but other calculations with Gaussian are running smoothly, it may be due to an incompatible checkpoint (extension: chk) file. $ formchk Irppy3-s0 Gaussian is a computational chemistry software package for calculating chemical structures. . Also, with the corporation of Gaussian, Nvidia and PGI, GPGPU is now available for DFT calculation and HF calculation. fch Gaussian Formatted Checkpoint File. 00000 -1. CUBE file is a Gaussian Cube Data. 468491 0. This will create a . 5037-0 « Test » says this is a test calculation, and the results should not be send to the Gaussian archive. 7746-0. In the dialog box that appears, browse Gaussian is a popular ab inito quantum chemistry program in the field of computational chemistry. int Gaussian Two-Electron Integral File. chk # Starts the command line The normal procedure is to use a keyword like Pop=Full and have a checkpoint file written: %chk=file. Gaussian 16 was released early in 2017. log files in my own seperate directory, do I need to store them in the default Gaussian folder in order for everything to work correctly? Last edited: Mar 22, 2014 Answers and Replies The CUBE data files are related to Gaussian. Accessing Gaussian on CSD3 ¶ Some Python Scripts for automating some tasks in gaussian, extracting and analyzing the results. The Gaussian Calculation Setup Window 2015-12-24 一个典型的Gaussian输入文件 2015-12-24 命令Route 部分 Title 部分 分子说明部分 空一行 输入文件的组成 2015-12-24 •定义计算资源(内存、核数、节点数)•chk文件存储路径 •读写文件rwf Link 命令•指定所使用模型化学方法及其它计算命令(告诉Gaussian 09 你要 Run a full system G. Disclaimer The text above is not a recommendation to uninstall GaussView 5. Chk) Route Section: specifies the basis set, the theoretical model and the type of As per the Gaussian Tech Doc: formchk converts the data in a Gaussian checkpoint file into a formatted form which is suitable for input into a variety of visualization software. Részletesebb leírás. 01), in a new calculation with revision a. 16262458 -2 The current version is Gaussian-09, Revision A02 (Installed by MUL 18/6-10) Older available versions are Gaussian-03, Revision D. ) to use it. iii) Convert the Gaussian ESP fit into the RESP format From the GaussView main window, click “Calculate” -> “Gaussian…”, the “Gaussian Calculation Setup” window will pop up. C. chk %mem=800MW %nproc=2 #p Opt Freq SCF(tight) B3LYP/aug-cc-PVTz gfinput basename used for gaussian log and checkpoint files and binary: extensions looked for: gc : gaussian ASE object as binary file: log | g03 | g09 : gaussian output log file: chk | fchk : gaussian checkpoint file: output : string: different basename of output file to allow copying old job, will revert to basename if not chosen: debug : integer Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Using the formchk utility: formchk foo. % chk = gaussian. 468527 0. In order to start the program type: gv3 on the command line. 465304 R6 = 1. Analyzing Natural Bond Orbitals (NBO) results from Gaussian ’03 & ’09 (88) The Gen keyword in Gaussian. gjf) Gaussian Output Files (. Earlier versions of GaussView cannot be used with output files generated by Gaussian 03, and GaussView 3. 00016100 -2. 511417 1. gout. If the molecule is None, you will need to use read it in from a checkpoint. chk %NProcShared=2 %Mem=6GB #p cbs-qb3 test opt=tight int=ultrafine IOp33(99=1) Gaussian Test Job 435: SiH5+ (SiH3+ H2) CBS-QB3 1 1 H Si 1 R2 H 2 R3 1 A3 H 2 R4 1 A4 3 D4 0 H 2 R5 1 A5 3 D5 0 H 2 R6 1 A6 3 D6 0 A3 = 101. ” formchk can also generate “matrix element files” via various options. Check that you have the correct versions of the OS, and libraries for your machine, as listed in the file platform_d01. chk file something that cubegen can manipulate to generate. Gaussian provides state-of-the-art capabilities for electronic structure modeling. d4=180. Optimized structure of the full dyad. fchk Read checkpoint file input. lc2 . inp describing trifluorobenzene. chk. CASSCF) the initial guess of the orbitals is mandatory. is not a good application. % chk=water. chk foo. It can either be a Molecule object, a string giving the geometry in a format supported by Guassian, or None. NOTE: for G09 revC and above, the %OldChk option is available, I haven’t personally tried it but using it to specify where the excitations are located and then write the NTOs of interest into a new chk file in the following way, thus eliminating the need of copying the original chk file for each state: %OldChk=filename. Prepare the Gaussian input file with the appropriate file name. The file looks as follows: %Oldchk=adenine. 697128 1. 01] Quick Links. chk #p M062X/Gen opt=(Cartesian,maxcycles=200,verytight,restart) freq int=ultrafine geom=check guess=read scf=xqc vacCFI_7_8 0 1 H 0 S 3 1. A click on “Write Gaussian Input File” will do the obvious. log file. 022922 1. When you specify a maxstep this is only guaranteed to be the initial trust radius. Do the following: 1. Unlike most shared-memory codes, Gaussian uses its own thread management, it is therefore important to set both the Gaussian input file (link 0 command: %NprocShared=np) and the job submission script to use an identical number of execution threads. 9 On Abisko/Kebnekaise, Gaussian-16 (A. Warning: A successful run does not mean correct run. pdb or . edu. 093367 TS search 0 1 Cl -0. log) that communicates the most important infos to the user. Use the formchk utility from Gaussian to do so. 0 folder, $ ls qmmm_min. out and logfile_benzene, and benzene. 511417 1. chk #P HF/6-31G(d) scf=tight test1 HF/6-31G(d) sp formaldehyde 0 1 C1 O2 1 r2 H3 1 r3 2 a3 H4 1 r4 2 a4 3 d4 r2=1. In Gaussian, there is a possibility to do partial optimization by some ways. . 13 14. I am working on some organic molecules and performing simulations with the help of Gaussian software %chk=file location and name of checkpoint file Gaussian temporary files for can be redirected by setting the GAUSS_SCRDIR environment variable. Getting Help. log or . %Chk=zh1 #BLYP/6-31G(d) Opt=(CalcFC,TS,NoEigentest,MaxCycle=300) Guess=Read Geom=Checkpoint Freq zeolite transition state calculation 0 1 6. chk in gaussian. 4. 3 Load . You should always check the logfile for successful job completion! The “it did something” way is to check the end for an end quote. If the calculation fails because of the size of the files, you can use at the beginning of the input file something like: %rwf=f1,2000Mb,f2,2000Mb,f3,2000Mb,f4,2000Mb,f5,-1. formchk converts the data in a Gaussian checkpoint file into a formatted form which is suitable for input into a variety of visualization software. chk # b3lyp/6-31g opt Optimized water molecule 0 1 H O 1 1. 5037-0. The following command will use 20 processors to do so. I have some experience with Gaussian and Orca, but I don`t know how to run these type of calculations. 00000 C 1. However, you may wish to save the checkpoint file for later use in another Gaussian job, for use by a visualization program, to restart a failed job, and so on. Multiple-CPU Gaussian Job Create a Gaussian input file named trifluorobenzene. 468491 -0. Running Gaussian creates a file benzeneg09. of Gaussian's input file for BSSE calculation %chk=dimer-water-b3lyp-bigbasis-bsse. 463538 R5 = 1. %Chk=myfile # Freq=(Numer,Restart) remainder of the original route Locating the Read-Write File for a Job. fch Gaussian Formatted Checkpoint File. The TCP Linda extension is required run Gaussian in parallel using more than 1 node per job. skr Gaussian Scratch File. chk!file!(Gaussian! Finds the name of chk/fchk file from log file. If you did not use %RWF in the original interrupted job to name a read-write file, then you may be able to find the read-write file in the Gaussian scratch directory (specified by the GAUSS_SCRDIR environment variable). Gaussian is an electronic structure programs. The “real” way is to check for convergence. g. Gaussian will not run if you do not have the one blank line before and after this file name. real 13. Gaussian is an electronic structure programs. The optimized structure is given in Figure 1. Note, that the initial guess is essential for CASSCF and CASPT2 computations. 0000000000 -0. For CNSI and MRL members, it's also available on the Guild and Lattice clusters (also to 12 cores/node). chk) Gaussian Formatted Checkpoint Files (. 885898. chk %chk=adNTO1. Just open the output file in GaussView, go to Gaussian calculation set up, link 0, in the check point file section, save check point file. chk file to generate various graphical surfaces. 0000 O 1. The logfile (. Mac X11, the NX client, etc. 812713 A6 = 23. 71942283 Hartrees. Kategória: Adat CHK file is a Gaussian Checkpoint File. There is no need to split scratch files into 2 GB files. chk # BLYP/3-21G Opt Freq Water Geom 01 … The Frequency calculations also return Thermochemistry information such as entropy and Internal energies. UNIX Binary Gaussian 03 Revision D. chk filename. The formchk utility converts the data in a Gaussian checkpoint file into a formatted for suitable for input into a variety of visualization software. chk %chk=stateN. chk #P Becke3LYP/6-31G(d) opt=(ts,calcfc,noeigen) iop(1/7=30) test1 huisgen reaction of acetylene with hydrazoic acid 0 1 C,0,-1. 51043100 . log) contain all the information about the job, and whether it failed or ran successfully. In this Video: Simple Calculation running in Gaussian 09Shown about :1) Constructing a molecule using GaussView 6. #PBS -V. log file to calculate CASSCF Keyword Last Update: 6/26/2001. Which basis To run formchk interactively, to convert Gaussian output to a form suitable for transfer to another system, you should initialize the Gaussian environment in a manner similar to what is done in the batch job example above. chk Write formatted file output. The default Gaussian memory setting is set low to allow quick interactive tests of your input deck. 40272 0. This may need to be revised post-calculation depending on actual usage. Elapsed time: 0 days 0 hours 6 minutes 43. 812713 A6 =3D 23. How this can be combined with generation of the formatted checkpoint file is shown below for the example of imidazole at the Becke3LYP/6-31G(d %Chk=dimer. / geo_opt. All scripts assumes a lot of things given by my working environment at tu ilmenau and are done so they do there job, not to be the very best solution Gaussian Input Files (. 363127 A5 = 81. Starting from the basic laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and numerous molecular properties for a broad range of molecular systems under a variety of conditions. 85 user 202. The file is called gaussian. 065131 0. [G16 Rev. chk. However, I'm not aware of a way to store this with Gaussian's existing keywords/user interface. The geometry optimization can be restarted from the chk file as usual. Reply. chk: #n B3LYP/GenECP Opt Pop=NBORead: Title: 0 1: C : C 1 B1: C 1 B2 2 A2: I 1 B3 2 A3 3 D3: F 3 B4 1 A4 2 D4: F 2 B5 1 A5 3 D5: C 2 B6 1 A6 3 D6: C 7 B7 2 A7 1 D7: C 2 B8 1 A8 3 D8: I 7 B9 2 A9 1 D9: F 9 B10 2 A10 1 D10: F 8 B11 7 A11 2 D11: S 4 B12 1 A12 2 D12: O 13 B13 4 A13 1 D13: C 13 B14 4 A14 1 D14: C 15 B15 13 A15 4 D15 Gaussian is a computational chemistry code based on gaussian basis functions. The second line is the number of processors used for the calculation. g94 Gaussian 94 Data. In the following calculations, the gaussian *. The following command will produce the formatted checkpoint file filename. The radius information is lost once it is used to calculate ESP. Specifically, this is an example of Naphthalene and Azulene and reproduces data from Table 3 of Carl Gaussian - Two and three layer ONIOM E, grad, freq. these data is obtained by gaussian using ub3lyp/6-311++G(d,p) and the multiplicity with lowest energy. H 1. chk to the Gaussian input file. In route_parameters, specifying key: None adds only key without the equals sign to the input script. 00000 0. 01)] and a couple of pre-compiled binaries. It does electronic-structure calculations and standard quantum chemical calculations. 05 H 2 1. Job cpu time: 0 days 0 hours 0 minutes 0. 0 r4=1. It is then advisable to generate the cubes separately from the formatted checkpoint file using the cubegen utility program. Setting up g09 g09 requires some simple modifications to your user environment. %chk=ch3cl. 0000 H 1. 65024 value corresponds to the transition amplitude, but it doesn’t mean anything for excited state analysis. from your computer, we are not saying that GaussView 5. #!/bin/sh. After fchk found, skip to next step; if not, start to locate chk file and generate fchk from chk. fchk file (which generated from a. gjf This file is a normal Gaussian input file, except that the divergent values (multiplicity, chk and title, usually) must be surrounded by curly braces and comma-separated (no spaces). #PBS -j oe #PBS -l walltime=40:30:0,nodes=1:ppn=1 An object representing a Gaussian input file. 01 or later is recommended) includes some important new features that are of interest to AIMAll users. 000000 %chk=/scratch/test1. fchk Gaussian input files have the file extension. Gaussian provides state-of-the-art capabilities for electronic structure modeling. Thus interactive and batch job usage is the same. gzmat Gaussian Z-Matrix Chemical Modeller Input Data. 070071 0. Open your results (. 9 by Gaussian, Inc. You first need to format it into an fchk file, then you can edit that one with any text editor of your choice. Thus interactive and batch job usage is the same. 776873 D5 = -118. Gaussian by default uses a dynamic trust radius for optimizations to a minimum (you also ensured this by including the trustupdate option). 80597015 -1. %chk=porphine-edma. We must calculate the NTOs of an excited state from a new Gaussian input file, requesting from the checkpoint file we used to calculate excited states. inp­. Gaussian 09 (g09), Revision B. 01 See full list on sharcnet. Currently only LSU has such a license. For Gaussian users: cubes of different values can be built using the cubegen. fck on systems which limit extension to three characters like Windows. 452262 -2. After the BASIS file has been written, LICHEM can now be run with Gaussian and TINKER. A binary compatible with the AVX 2 extended instruction set has been newly available. It provides state-of-the-art capabilities for electronic structure modeling. 0 a3=120. 3570 1. 00000000 The Gaussian software is installed on linux clusters and is available for use if you are authorized to use the available license. chk (13) From the . 885898. chk output. Gaussian Input File: ln5_hf. Gaussian Gaussian is a widely-used computational quantum-chemistry program. 01 or Later Please note that all of the items in this list are applicable only to Revision B. There are currently 12 filename extension(s) associated with the Gaussian application in our database. As a keyword, enter formcheck. 09138 0. 65024 value corresponds to the transition amplitude, but it doesn’t mean anything for excited state analysis. formchk converts the data in a Gaussian checkpoint file into formatted forms that are suitable for input into a variety of visualization software. iu. 0 2) Running a calculation in Gaussian 09W3 These keywords will start a Gaussian job which first optimizes the geometry for the initial state and then calculates the frequencies of the optimized geometry. The use of Gaussians is really hard because requires a deep understanding about complex math. utep. The Gaussian computational chemistry program allows the results of a calculation to be saved in a machine readable file, called a checkpoint file. 0 by Gaussian Inc. Gaussian requires membership in a specific POSIX group to function. py -f system. 3 seconds. All energies are in Mount Holyoke College – Gaussian 09 and GaussView Tutorial 4 Result!Fetching Output!files!will!be!automatically!saved!in! Thawspace>GaussianOutput. 84046 0. %chk=Kr2_augccpvtz_B97D. Gaussian environment can now be loaded using the module command. chk file Calculate-Gaussian Calculation Cetup-Job Type->Energy-Method-Ground State->Hartree-Fock->Default Spin->-Basis Set->6-31G(d)-Additional Key When running Gaussian, there are two kinds of ways the job can run for too long. The first, probably you already know it by fixing specific variable and put F (Frezze) next after you difine the variable. 00000 HF. chk %nproc=8 %mem=1Gb Example script qsubin1417 Another example script below. 1449-0. 0 will not work properly with output generated by Gaussian 98. 1. chk ending in all cases. chk file. The following is a typical Gaussian input file, using a single point energy calculation on formaldehyde (HF/6-31G (d) level) as an example: %mem=6000000 %chk=/scratch/test1. Gaussian provides state-of-the-art capabilities for electronic structure modeling. CHK file is a Gaussian Checkpoint File. The 0. chk) or the formatted (textual) checkpoint file (*. Select Utilities|FormChk. Parameters. sing. the electronics properties of molecular for neutral state are. chk file by formchk command of Gaussian 09) by Avogadro, I was surprised that I can quickly access visualized molecular orbitals, because it took much longer time for visualizing molecular orbitals when I used GaussView 5 (MO Editor) or Gaussian cubegen command (for example, "cubegen 0 MO=homo example. Consult the Gaussian 09 User’s Reference for detailed information about all Gaussian 09 keywords and options. The Gaussian output goes into the . geom=check, opt=restart), but . 5037 0. Tags: CConnectionGFCHK::Parse_GFCHK(), chk files, fchk files, Gaussian, GaussView, Missing or bad data, Missing or bad data: Rbond, Rbond, Tricks, white papers Quick note on WFN(X) files and MP2 calculations #G09 #CompChem %chk=F:\Gaussian\21. 3 seconds. the first exercise). chk propell. 9 by Gaussian, Inc. 1449 0. gjf and . The . inp ­ run transports . In the first step, minimization is performed and the second step single point calculation is performed at the same level and write out ESP. 如果结构已经优化完了但是chk没留着,拿Gaussian重新算个单点得到chk,formchk转成fch后给Multiwfn做输入文件 怎么产生拓扑文件看 几种生成有机分子GROMACS拓扑文件的工具 This MATLAB function returns the start and stop indices of a segment of the data array, data, that best matches the search array, signal. You do not put the . $ formchk file. fchk The conventional extension for formatted checkpoint files is . There are Gaussian job submissions in the TARA HPC system as follows. The 16 GB total scratch space limit is inherent in 32-bit integers, however, and splitting the scratch file will not overcome it. %chk=ts2. Designed to model a broad range of molecular systems under a variety of conditions, it performs its computations starting from the basic laws of quantum mechanics. The input/output files of Gaussian are found in a qmmm_min. Fchk min00000. 02694300 1. chk file Calculate-Gaussian Calculation Cetup-Job Type->Energy-Method-Ground State->Hartree-Fock->Default Spin->-Basis Set->6-31G(d)-Additional Key Words:Pop=MK IOp(6/50=1)-Submit. 000004 1. (11) Submit job from aspen or birch (instructions in Gaussian_PBS. Match value in %nproc. Cl -0. 0000 C-2. chk %chk=adNTO1. chk # HF/6-31G(d,p) Opt. For example, if $GAUSS_SCRDIR is defined as /scratch/jdoe, then setting %Chk=/scratch/jdoe/test000 Gaussian 09W (G09) is a computational chemistry program that runs on any mod- (. in a file name. chk %mem=32GB %nprocl=1 %nprocs=16 #p td b3lyp/6-31g(d) edma-porphine 0 1 N 0. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 16 20:48:27 2011. inp min00000. Additionally, simple plugins to submit the Gaussian utilities Select the tab “Opt. After the Gaussian run has completed you can view the completed. gaussian $ formchk propell. 4627 0. 1 Run a normal Gaussian task along with "int=NoBasisTransform" keyword, and meantime explicitly specify %chk to retain the . In general, Gaussian should use a maximum of… make sure the name of the Gaussian input file is correct in the script file. chk: $ formchk filename. 661827 -3. After the calculation is complete, you can open the output . fchk CUSTOMIZE. 0000000000 0. Just like with a walltime error, move the incomplete log files back to your computer from the supercomputer and load them in Gaussian. Category: Data files Gaussview allow you to build the required molecule on your screen and using menu pull-dowms you can load the file into the Gaussian program for execution. com file, it can be used to restart or continue the computations from it. 00000 C 0. com) is shown as follows: Again, we use g09 or g16 to do the EDMA calculation. Using NBO6 with Gaussian 09 D. chk % mem = 4000 MB #p opt b3lyp/6-31G(d,p) nosymm iop(6/7=3) gfinput n-hexane geometry optimization 0 1 C 0. 2789994805 Here we see the first line is the requested memory for the calculation. 9005 1. It is maybe a good idea to not write the whole route section in one line. (4) Now submit the script file for execution on the cluster using the qsub command as follows: lc2: /home/sv4e/Gaussian $ qsub gauss98. Jobs will read in data from a checkpoint (. 00000 0. fchk From this file a cube file is generated for a particular orbital: cubegen 0 mo=5 file. Gaussview is not always able to read Gaussian C01 or D01 formchk files for cubegen. It provides state-of-the-art capabilities for electronic structure modeling. You can give this Gaussian input a title name in Title Card section. (The calculations should be completed within a second or so. com. ent) MDL Mol Files (. chk in Gaussian, WORK. chk %mem=8000MB %nproc=4 # opt B97D/aug-cc-pvtz geom=connectivity scf=(fermi,maxcycle=400) EasyMECP supports reading a single Gaussian input file with: python easymecp. #PBS -m bae. 8825 H 1. 20 r3=1. Geometry” and define both input and output files. log file. ­ 3. 02941000 -0. Submitting Gaussian Jobs. %chk=BiPh-benzoquinonyl. Basis Sets; Density Functional (DFT) Methods; Solvents List SCRF Load the terminated . Normal termination of Gaussian 16 at Tue Nov 14 15:31:56 2017. Spin contaminated wavefunctions aren’t reliable and lead to errors in geometries, energies and population analyses. To do a transition state search %chk=ts. You can give this Gaussian input a title name in Title Card section. However, you may wish to save the checkpoint file for later use in another Gaussian job, for use by a visualization program, to restart a failed job, and so on. chk #P HF/6-31G (d) scf=tight test1 HF/6-31G (d) sp formaldehyde 0 1 C1 O2 1 r2 H3 1 r3 2 a3 H4 1 r4 2 a4 3 d4 r2=1. Here is a selection of ways to help you recover CHK files by checking the headers of the files and identifying what the type of file is and what its original extension should be. 8825 H-1. scr fd = -1. Here is an example: %Chk=water Load the Gaussian module by typing ‘module load gaussian’ Go to the folder where your output checkpoint file is (whatever it is named), chkname. mol – Input molecule. Charge and Multiplicity goes here. Gaussian is run from the command line, and does not provide a graphical interface. 9005-1. chk file which used in the currect calculation. gin Output Files: ln5_hf. At first, we evaluate the electronic energy of N2 with the following minimal input file: %Chk=run. $ formchk input. chk Copy this text into your spectra. 871655 D4 = 123. chk. ii) Calculate Electrostatic Potential. chk’ There should now be a file chkname. The SCF energy you get should be close to -1585. When I open a Gaussian. One of them is to add “ ModRedundant ” to Opt or Geom keyword and to write The important part of the original Gaussian job file is shown below. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 12:02:43 2019. 59526100 0. chk. A typical example named test1 has the following structure: IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. %chk=bp86svp. 0257 0. 3 seconds. fch or . gjf) is used in this sample. Load the Gaussian module by typing ‘module load gaussian’ Go to the folder where your output checkpoint file is (whatever it is named), chkname. 114086 D6 Gaussian’Tutorial:’Changing’thetemperature,’pressure,’and/or’isotope’inavibrationfrequency’ calculation. 01 or later of Gaussian 09 . 650118 H 0. Remember to leave a blank line at the end of the input file. 870251 R3 = 1. 00000 1. g. chk to . does not yet exist, because the script which will run Gaussian for you will automatically find out whether it exists, and if it does not, it will create it Gaussian09 is available on Knot (up to 12 cores/node) and QSR (up to 4 cores/node). 12 Machine: rice-a012 rice-a012 rice-a012 rice-a012 rice-a012 rice-a012 rice-a012 rice-a012 Examples of Gaussian SLURM Job Submissions This guide helps you to get started with molecular dynamics and computational chemistry packages installed in HPC, and use appropriate visualization tools to analyze and visualize the outputs. chk output. fchk. 05 1 110. Look into the . chk file) from an older revision (say g03 e. Consider adding CHK to the link0_parameters. ’ The$default$value$for$temperature$in Basic input file %mem=1000MB %NProcShared=2 #HF/STO-3G SP Comment line 0,1 O -0. We must calculate the NTOs of an excited state from a new Gaussian input file, requesting from the checkpoint file we used to calculate excited states. 824619 0. FCH file is a Gaussian Formatted Checkpoint File. chk #MP2/6-31+G(2d,p) opt=tight Gaussian job title. chk file. Gaussian is known to mess things up when there are non-ordinary characters like _-. Running Gaussian Jobs on the CIP-Cluster. The calculation of molecular orbitals for propene has been chosen here as an example: A demonstration of how one can use GaussView 5 and Gaussian 09 to perform a density functional theory geometry optimization and harmonic frequency calculation October 7, 2016 October 7, 2016 Posted in QC Tagged gaussian There are several ways to do partial optimization (freeze coordinates) in Gaussian. 01 or later (Revision D. %chk=tdg3 #n g3 temperature=298 opt freq opt freq calc tridecane 0 1 c c 1 b1 c 2 b2 1 a1 c 3 b3 2 a2 1 d1 c 4 b4 3 a3 2 d2 c 5 b5 4 a4 3 d3 c 6 b6 5 a5 4 d4 c 7 b7 6 a6 5 d5 c 8 b8 7 a7 6 d6 c 9 b9 8 a8 7 d7 c 10 b10 9 a9 8 d8 c 11 b11 10 a10 9 d9 c 12 b12 11 a11 10 d10 h 13 b13 12 a12 11 d11 h 13 b14 12 a13 11 d12 h 13 b15 12 a14 11 d13 h 12 File lengths (MBytes): RWF= 106 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 27 13:43:18 2017. Convert the checkpoint file to a formatted checkpoint file by typing ‘formchk chkname. chk min00000. out file, read out other info example -- total energy, kinetic, potential and electronic energies, and also eigenenergies (HOMO/LUMO etc). File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 16 at Tue May 1 17:12:00 2018. [G16 Rev. 00000000 N 2. 2. chk How to copy old chk file manually, I am trying a lot to find that please suggest me 4F2, AlF6, AlF4, BF4, B(CF3)4, PF6, AsF6, and SbF6) are studied by DFT calculations using the Gaussian 09 CHK file is a Gaussian Checkpoint File. 0 a3=120. For production runs you will need to set %Mem in your input - we recommend to start with about 800MB with -lvmem about 500-1200MB more depending on your jobtype. 20 r3=1. chk file. 0257 0. Figure 1. #PBS -N 1p-Au1 #PBS -q shared #PBS -M ccg-admin@gridchem. cub) Gaussian Checkpoint Files (. There will also be a dialog asking you to open a window for the optimized molecule; you should do so (and close the original molecule window). 00000 0. 1449 0. The following command will use 20 processors to do so. Logfiles (. Designed to model a broad range of molecular systems under a variety of conditions, it performs its computations starting from the basic laws of quantum mechanics. chk file was specified (e. chk file is in a binary format and is, therefore, not readable. fchk file contains readable force constant matrix information that is needed in dushin calculation. . The ChkBasis keyword requests that the basis set be read from the checkpoint file. Basically, making the. fch*) Brookhaven PDB Files (. In fact, the second step will ensure the trust radius is at least 0. 000004 -0. 0413405155 H -0. chk #P HF/3-21G Geom=Check IOP(6/7=3) GFINPUT Guess=(Read,Only) Methane NLMO: Get NLMOs from Chk to Out file 0 1 Further information on NBO: Ex. Convert . chk You need to convert this *. fchk Then you can proceed as described above and generate the MOL and XDENS files with: The gaussian EDMA input file (porphine-edma. It deals only with the mechanics of doing so. You can view, draw, analyze your Gaussian input/output using this program. #amazingknowledge Submitting your Gaussian job If you haven’t saved your input file yet, Gaussview will Prompt you to save your input file. cub/. ) After the job is completed, click Yes to close the Gaussian Window and Yes to open a result file. In particular, as PDB and GAU are quite similar formats. 03-AVX2 Checkpointing function can save a snapshot of a Gaussian running state so it can restart from the previous calculation. 00 34 %mem=8GB %nproc=4 %chk=g09_example. 8781214711 -0. 0000 C 2. More recent versions of Gaussian do not fully support the cube keyword anymore. HPC usage guide for Gaussian 16 on jakar. 0000 Setup Job Script: g09_example. When the calculation completed, transform *chk to *fchk using formchk command. On this page, you can find the list of file extensions associated with the Gaussian application. This chapter discusses setting up and running Gaussian calculations with GaussView. g. 0 The geometry specified in my input file does not reflect the optimal geometry; that geometry is given in both the water. Last updated on: 05 January 2017. The command usage is chkchk filename where filename. mkl Copy the ln5_opt. In Gaussian, there is a stable keyword that checks the stability of the wavefunction. pdf) (12) The output files created are benzene. fchk To accomplish this, specify a file or directory name for the checkpoint file by putting a %Chk command at the beginning of your Gaussian input data file. chk gaussian. 335423 A4 =3D 101. com or . log. 40272 0. The second approach reads all wavefunction information from the binary checkpoint file (*. For people using their own copy of GaussView on their Mac or PC Gaussian 16 is the latest in the Gaussian series of programs. Gaussian Input Files The following is a typical Gaussian input file, using a single point energy calculation on formaldehyde (HF/6-31G(d) level) as an example: %mem=6000000 %chk=/scratch/test1. The *. 5027-0. CHK file is a Gaussian Checkpoint File. The second is related to the multiplicity and charge written in the input file which could be wrong. 445964 2. 3771962609,0 Gaussian is a series of electronic structure programs. chk #p RBP86/Def2SVP/W06 DenFit ! Use density fitting %Chk=test435. It is burdening for large molecule geometry, such as your case. To summarize, you need to prepare four files to run QM/MM calculations: a control file for GENESIS; a template to generate input files of a QM program; a script to invoke QM jobs; a script to run GENESIS GaussView is a graphical user interface for constructing molecular systems, for the creation of Gaussian input files, and to look at the output of Gaussian runs. The first step is to obtain the isodensity and electrostatic potential information. Gaussian provides state-of-the-art capabilities for electronic structure modeling. Convert the checkpoint file to a formatted checkpoint file by typing ‘formchk chkname. It is useful in compound jobs involving general basis sets by allowing them to have only one copy of the basis set in the input stream. %chk=water. Gaussian provides state-of-the-art capabilities for electronic structure modeling. At the same time I constrain seven atom coordinates during the entire optimization (this is an enzyme active site cluster model). 786614 -3. It extracts the title and route sections from a checkpoint file. fchk. Gaussian job example %chk=example %mem=500MB #p b3lyp/cc-pVDZ opt benzene molecule example 0 1 C 0. wfu in Molpro and INPORB or molcas. H -0. a4=120. Not you must be logged into Knot with an X11 capable program (e. 7746 0. IRC for newzmat converting molecular specs between formats (zmat, cart, chk, cache, | PowerPoint PPT presentation | free to view Gaussview-Open-optimized . chk Gaussian Checkpoint File %chk=HF. 01 Installation instructions 1. log file written by Gaussian and also you can use the binary. gotmp Gaussian Z-matrix Template. 0000 C-1. 00021700 0. rhf. 419092 -2. The TCP Linda extension is required run Gaussian in parallel using more than 1 node per job. chk %NProcShared=3D2 %Mem=3D6GB #p cbs-qb3 test opt=3Dtight int=3Dultrafine IOp33(99=3D1) Gaussian Test Job 435: SiH5+ (SiH3+ H2) CBS-QB3 1 1 H =20 Si 1 R2 =20 H 2 R3 1 A3 =20 H 2 R4 1 A4 3 D4 0 =20 H 2 R5 1 A5 3 D5 0 =20 H 2 R6 1 A6 3 D6 0 =20 A3 =3D 101. fchk file. 000000. Before you can run Gaussian you will need to email mudoitrcss@missouri. 865174 0. Total charge = 0. Change number to change number of requested processors. On several occasions (i. choose Gaussian under the Calculate menu. d4=180. (PES Scan) in Gaussian 03 and Gaussian 09 (280) Polarizable Continuum Model (PCM) in G03 (208) We will focus on Gaussian as quantum chemical program even though Horton, Orca and GPAW support similar calculations. 0000 0. inp­. chk %nproc=8 %mem=13107MB #P b3lyp/6-311g* opt(ts,calcfc,noeigentest) freq=noraman FCrafts-ts2 -2395. cif) All files may also be displayed if desired by selecting the All Files item. chk foo. Description link. Gaussian includes an annihilation step during SCF to reduce the amount of spin contamination but it’s not 100% reliable. To use this possibility one should do the following:- Obtain a checkpoint file (. 00000000 H 1. %chk=/work/mmcken6/g09 This will take a while. 01 with AVX2 support and Linda executables are installed under /shared/gaussian/g16 In order submit a g16 calculation to the cluster one needs to prepare a submit script in the same directory as the input file(s) for the calculation. chk file extension on the end of the filename, because Gaussian will do that for you; Do not be concerned if the directory /usr/local/tmp1/n. FChk file when the Gaussian calculation is complete. Coordinates start here. 335423 A4 = 101. RasOrb in Molcas. 0533920156 0. 106683 C -0. chk %nproc=8 %mem=1Gb How to analyze Gaussian output file using GaussView software is explained in this video. fchk. mol) Sybyl Mol2 Files (. out) Cube Files (. 05 sys 6. %chk=4MeAminoButanal You should consider adding the . fname=c:\program files\G09W\Scratch\gxx. fchk on Unix systems and other computers supporting variable-length extensions, and . This can be done using one of the following commands in your Gaussian input file: The Gaussian executable is configured for shared memory parallel execution. chk files for the calculation. chk) and follow the prompts. . A typical example named test1 has the following structure: CHK file is a Gaussian Checkpoint File. This method keyword requests a Complete Active Space Multiconfiguration SCF (MC-SCF) [79-80,89-90,110,190]. Gaussian is a licensed program and currently University of Nebraska-Lincoln (UNL) owns a campus wide site license for its source codes [G09 Src Minor Rev. chk file is a Gaussian check point file that we requested in the input . htm file on G03 CD. 462151 R2 =3D 1 CHK files are binary files and cannot be opened with text editors. formchk has the following syntax: formchk [- c ] [ -2 ] chkpt-file formatted-file Gaussian Read-Write File. NtrErr Called from FileIO. chk before running the HF ESP calculation so that you can use geom=check. Due to a bug in Gaussian this is a bit complicated for semi empirical calculations. chk file) 4. chk was not found. chk #n output=wfn B3LYP/6-31G(d) Opt Hydrogen fluoride 0 1 F 0. chk), specifying %CHK in input file; Running Gaussian 03 jobs through the PBS queueing system on the CIP-F cluster requires the combination of input information for the queueing system and for Gaussian 03. chk Gaussian Checkpoint File. anisole_S1. Since GDV is a Scuseria Group specific resource, it is fully confied to /projects/guscus tree. 02 and Gaussian-98, Revision A. chk file probably give the different infromation that you need. Click the CH4PM3. You will name the input file, and then submit the calculation. e. 127470 0. uits. If you transfer data in this binary format between machines, this may fail silently. The CHK data files are related to Gaussian. Gaussian 16 is the latest in the Gaussian series of programs. fchk file5. A. I did some DFT calculations with Gaussian 09 that took about two weeks each and I forgot to create a checkpoint file . 151432 0. 0502486311 -0. There are two errors in this case, the first is related with the old . Adding an external basis set. chk is in the same directory as . chk to temporary folder upon job start. Drop the CHK file onto the control panel, GaussView will open an active View window and display the optimized structure. Check that:­ %chk= was specifed in . It performs well as black-box software on closed-shell %chk=vacCFI_7_8. module load gaussian formchk input. If both of them not found, stop processing. 2 Use formchk of Gaussian to convert . Gaussian jobs can always be restarted from the previous rwf file. fchk is convert from gaussian's chk file by $ formchk foo. The primary use of a checkpoint file is to use the results of one calculation as the starting point for a second calculation. 994322 -4 The program GaussView 3. (D. Some Tips for Use of AIMAll With Gaussian 09 (g09), Revision B. Multiplicity = 2 *Doublet state has 1 lone electron. By default, Gaussian will only use a single core. Currently only LSU has such a license. If you use a checkpoint file (. chk # B3LYP/6-31G Opt=(TS,NoEigentest) Transition State Search 01 … To restart a geometry optimization (freq jobs cannot be restarted) %chk File lengths (MBytes): RWF= 5 Int= 1 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 30 12:42:02 2017. H -0. This may be accomplished by naming the checkpoint file, providing an explicit name and/or location for it, via a %Chk command within the Gaussian input file. 463532 R4 = 1. Please add the following to your configuration file to load the module configuration for the /projects/guscus specific software: Gaussian. When you submit the job, PBS returns a job id number as an example: 1234. Run s downloaded here should do this. Basically, they let us extract all necessary data from the checkpoint file given in the line starting by %chk= without doing the frequency Click OK in the Run Gaussian window. 03-AVX2) is available write: module add gaussian/16. chk gaussian