I was trying to do some energy decomposition analysis using SAPT 2012 with GAMESS as the front end user. I looked up their website for input file examples. But for one calculation, it needs maybe 3 or 5 or sometimes more input files. I was wondering how I would mention those files at a time at the script file.
Here is a sample script file to run our GAMESS.
Dear Mehedi Khan.
I have not used GAMESS with SAPT, but in the SAPT folder the GAMESS examples have been included. The program will find the necessary inputs file if you tell it. Just you should tell the program (SAPT manuscript in bin folder) what is the P file name, Do you want CP to be calculated or not, and the folder in which you want calculations to be carried out in it. just do that:
1-cd the directory of the inputs files
2-do same as manula
/ / / /SAPT the name of P file (without P) scpcp or no scp the directory of input files >name.file 2>&1
I think it is enough. Also I suggest you using Dalton for calculating integrals, because SAPT-DFT works with Daltion 2.0. For large van der waals complexes the only recourse is using Dalton 2.0.
@sirous apart from gamess, what can I use?
I want to use sapt 2016.
- Badges
- Science topic