TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: nesquik91 on July 16, 2020, 07:58:00 AM
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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..
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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