PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Miro Moman
edelmiro.moman@gmail.com

J. Chem. Phys. 117, 6952 (2002); DOI:10.1063/1.1508367

AIM and CHELPG are the way to go.

For the second, I guess one have to use PTSEL=CHELPG in the $PDC group.

For the first, AIMPAC = .TRUE. in the $CTRL group.

Is this right?


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>On Fri Jan 16 '09 0:20am, sanya wrote
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>>>I have already carried out a geometry optimisation of the system at
>>>the HF/6-31+G(2d,p) level of theory using Gamess (freezing the
>>>coordinates of 3 atoms to prevent significant changes in the relative
>>>orientation of the two molecules).

>>I'd better use DFT (say, B3LYP or PBE0) for this system. Its computational cost is almost the same as HF, but the electron correlation is included in the functional and, therefore, you'll get better geometries. Alternatively, you may use MP2, but it is a bit more expensive.