Author Topic: MP2 for woelfling-job?  (Read 901 times)

nesquik91

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MP2 for woelfling-job?
« on: July 16, 2020, 07:58:00 AM »
Dear all,

Is it possible to run woelfling-job script with MP2 instead of scf module?
I found mpgrad module in the bin file, so, it might be possible I guess..

Arnim

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Re: MP2 for woelfling-job?
« Reply #1 on: July 29, 2020, 10:39:42 AM »
Hi there,

please use the ricc2 module to perform MP2 calculations, see the manual for details.
The mpgrad module more for testing purposes, not for applications.

if you run
woelfling-job -h
you can the a list of supported combinations of modules for energy and gradient calculations. ricc2 can be used.

Cheers,
Arnim