Multiwfn forum

Saraneth

Member

Registered: 2018-12-10

Posts: 5

Atomic wfn files - part 2

Now that I've gotten the process to work for the cationic Pd complexes I'm working with, I have a couple questions about actually using atomic wavefunctions.

I'm generating the files from either NWChem (thru molden/moldenfile) or GAMESS-US. I'm specifying SMD solvation for all atoms AND ECP for palladium. When I use the wavefunctions calculated I get ridiculous charges (Pd being +3.87, most hydrogens being 1.0 or -1.0).

So, my questions are:

1) If I generate the atomic wave functions this way, does Multiwfn sphericalize them when it reads them? If not, is that whats causing the crazy charges?

2) Is it a solvation or ECP issue for Pd that's causing the charge values?

The neutral atoms were done with restricted open-shell DFT for the main group atoms and the Pd wavefunction was generated with restricted DFT.

Any thoughts or suggestions would be welcome.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,758

Website

Re: Atomic wfn files - part 2

Multiwfn doesn't spherlicalize the atomic .wfn files directly provided by users.
Solvation model will never cause this problem.

Please send me your input file, as well as the atomic .wfn files to my mail box (sobereva[at]sina.com), I will check them.