Multiwfn forum / Contracted basis set

Re: Contracted basis set

dummy@example.com (AndreuMor) — Wed, 10 Feb 2021 11:44:37 +0000

Thank you very much!

Re: Contracted basis set

dummy@example.com (sobereva) — Tue, 09 Feb 2021 22:06:19 +0000

You need to manually modify atomic index of Ag in the .molden file to actual number of valence electrons, see http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=721

Contracted basis set

dummy@example.com (AndreuMor) — Tue, 09 Feb 2021 21:30:40 +0000

Hi,

I performed a QMMM simulation in ORCA using the def2-tzvp basis set. When I want to analyze the data I got in Multifwn (.gbw file converted with orca_2kml "file" -molden) a warning appears just opened the file. It says that the system which contains silver has a charge of +27. I don't know where the problem is since the ORCA software calculates it perfectly. I assume the +27 correspond to the inner shell electrons that are neglected in the calculations.... Can it be? and if so, how can this be fixed?

Thank you very much,

Andreu