discussed version: G16 A.03
Credits: Sergey Matveev and Victor Vysotskiy (installation, scripts)
- Locate executables, edit your user initialization file, create
gaussian directory, and learn how to submit a job.
- Job submission scripts:
Pardus cluster (with Linda, version 09),
- PBS submission command:
qsub gaussian/_pbs -N test1 -l nodes=1:ppn=4,mem=13gb,ddisk=40gb,walltime=25:00:00,feature=avx,epilogue=$HOME/bin/epilogue.sh -q batch
- SLURM submission command:
sbatch -J test1 -c 8 -t 12:00:00 gaussian/_pbs
- Example of Gaussian run script without PBS: example
- Sample input file: test1.gau
- Install. Do not use special symbols in path to executables. Properly allocate Scratch folder.
- Set environment variable
- Run Gaussian as follows:
%GAUSS_EXEDIR%\g09 inputfile outputfile (output filename is optional).
- Edit and copy gaussian.bat to the program folder (or any other location).
- Associate gau-files with
gaussian.bat. For this purpose you can edit and use these file associations.
- Gaussian requires explicit setting of
mem. See Memory Use.
- Fortran code for extracting individual records from Gaussian chk- and rwf-files.
You may use this test file.
See also sample batch script.
- Python utilities for reading transition density matrices from record 633:
- Examples of how to produce natural orbitals and natural transition orbitals readable by Jmol directly from the Gaussian output,
including Jmol scripts for making jpeg-images of these orbitals: zip.
- Less convenient but more universal is to generate a cube file:
cubegen 0 mo=homo in.fchk out.cube -2 h, and then read it by Jmol.
- Windows version requires nonempty title in input file.