Tehdyt toimenpiteet
Some tips for Gaussian use
In order to set the Gaussian environment in Vuori, Murska or in Hippu (e.g. define $g03root) issue the command:
module load gaussian
This will also include the Gaussian utilities in your path.
- Prepare the input file jobname.com
Basically, the input.com file should include the following things:
- the job type
- the method of calculation
- the basis set
- the structure
- Disk usage with large jobs Please reduce the load and maximum usage of the temporary disk space. This can be done with the keyword maxdisk (e.g. maxdisk=200GB, but first estimate the usage! More is not always better.) For more information see Gaussian Reference page.
- Looking for input examples?
An extensive set of test inputs can be found in the directory$g03root/g03/version/tests/com/
- Planning to continue the calculation?
Use the following scratch file handling and location commands in the input file
%Chk=water
gives a name for a checkpoint file
Using it you can continue the calculation from the latest results written to the .chk file
