Multiwfn forum

choconostle123

Member

Registered: 2020-09-16

Posts: 16

How can i get wfx file for MP2?

Hello I hope you are doing well.

I would like to ask about the MP2 WFX file, because I want to use the wavefunction from an MP2 calculation in Gaussian (with the keyword density=current) in AIMAll. However, I am not sure whether I need to modify the file or do anything else. Finally, is it possible to do this using Multiwfn?

Thank you very much in advance for your time and support.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,167

Website

Re: How can i get wfx file for MP2?

Example:
# MP2/cc-pVTZ density out=wfx
...
D:\test.wfx

Then you can use the test.wfx as input file of Multiwfn to perform various wavefunction analyses.

If you are using Gaussian >=G09 C.01, then "density" can be omitted, because "density" is the default setting in the case of "out=wfx".

choconostle123

Member

Registered: 2020-09-16

Posts: 16

Re: How can i get wfx file for MP2?

Thank you very much for your time and support.