From the Gaussian website https://gaussian.com/
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.
Accessing Gaussian on CSD3¶
Cambridge holds a site licence for Gaussian, so the gaussian installs can be used by any Cambridge accademic user. To request that your account on CSD3 be added to the
gaussian group please contact email@example.com.
A sample job for Gaussian09 (a relatively old version) requires a simple job script:
#!/bin/bash #SBATCH -J g09test #SBATCH -A MYACCOUNT -p skylake #SBATCH -N 1 -n 1 -c 16 #SBATCH -t 1:00:00 module load gaussian/09 g09 dimer4.com dimer4.out
which tells gaussian to read input from
dimer4.com and write to
dimer4.com could be:
%Mem=3800MB %NProcShared=16 %Chk=dimer4.chk #P MP2 aug-cc-pVTZ SCF=Tight methanol dimer MP2 0 1 6 0.754746 -0.733607 -0.191063 1 -0.033607 -1.456810 -0.395634 1 1.007890 -0.778160 0.867678 1 1.635910 -0.998198 -0.774627 8 0.317192 0.576306 -0.534002 1 1.033100 1.188210 -0.342355 6 1.513038 3.469264 0.971885 1 1.118398 2.910304 1.819367 1 0.680743 3.818664 0.361783 1 2.062618 4.333044 1.344537 8 2.372298 2.640544 0.197416 1 2.702458 3.161614 -0.539550
(note there must be a blank line at the end of the input file). Gaussian supports running in shared memory parallel mode, which is configured via the options
-c to slurm and
%NProcShared to Gaussian itself. These two numbers should match, and on our skylake hardware one can use up to the whole 32 cores on a compute node. Running across multiple nodes requires the Linda package.
%Ckk= directive instructs Gaussian to produce checkpoint files in order, saving the intermediate state of a calcaultion. This is useful both for checking the intermediate results, and also for restarting failed calulcations (for example if a job runs out of walltime and ends prematurely).
The GaussView application is available in a module
gaussview/6. This will work best when run from one of the login nodes configured with graphics hardware (login-gfx1 and login-gfx2), and when run under the virtualGL environment with