<![CDATA[Multiwfn forum / QTAIM with ECP]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1853 Fri, 10 Jul 2026 23:36:26 +0000 FluxBB <![CDATA[Re: QTAIM with ECP]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5768#p5768 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.

]]> Fri, 10 Jul 2026 23:36:26 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5768#p5768 <![CDATA[QTAIM with ECP]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5767#p5767 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

]]> Fri, 10 Jul 2026 23:11:59 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5767#p5767