Multiwfn forum

prasanta13

Member

Registered: 2018-12-30

Posts: 47

WFX file from a modified MOLDEN file produced by MRCC

Dear Prof. Lu,
I hope you are well. From the manual of Multiwfn, I can see that it is possible to convert a molden file and density matrices from MRCC to a wfx file, given that only spherical harmonics is used. I am trying something different, using cartesian density fitting basis functions to generate wfn/wfx file with different normalization. This is to be used for an internal code that we are developing and to run AIMAll.

I tried to get some inspiration from the Multiwfn source code on the orbital ordering (as MRCC does different orbital ordering than that of Gaussian) and normalizations process. So far, my python code does the orbital ordering right (or so I think) but it is not normalized properly.

Can you provide some help and/or point me towards a particular subroutine of the source code of Multiwfn that does the same?

Thanking you
Kind regards
Prasanta

P.S. If you require the wfx file that I have produced, I can share it with you.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,229

Website

Re: WFX file from a modified MOLDEN file produced by MRCC

Dear Prasanta,

The subroutine for loading molden file is "subroutine readmolden" in fileIO.f90 in Multiwfn source code package, you can check this subroutine to understand details. There is no special treatment for the molden file generated by MRCC. As for the order of basis functions in Multiwfn, please search "GTFtype2name" in define.f90 and check relevant arrays and comments.

Best regards,

Tian