Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 348

QTAIM with ECP

Dear Tian,
When ECP basis sets are included in a given reaction, the WFX file generated by Gaussian includes the EDF, but this file cannot be read correctly by AILALL. Indeed, there is a huge difference between the SCF energy of Gaussian and the sum of IQA atomic energies. Evidently, AILALL cannot truly recognize core density. Please help me to resolve this problem.

Sincerely,
Saeed

rikaaardoss

Member

Registered: 2020-07-29

Posts: 23

Re: QTAIM with ECP

Hi, AIMAll tells you how to resolve this issue, you have to modify the wfx file. You have to follow the suggestions in the "blue window".

Best regards

R.