Multiwfn forum

jwrstz

Member

Registered: 2025-02-07

Posts: 1

BCP

Hello everyone,
when I am trying to generate BCP's using an .wfx file everything seems to work out correctly whenever I am not using pseudopotentials (def2-ecp). For heavier atoms (e.g. Bi) and the usage of pseudopotentials the BCP search seems to work correctly and I can aslo see a visual graph, but when I am trying to write the information (7 0 in prompt) in a CProp.txt file im receiving the following error:

Please wait...
Outputting properties of CP     1  /     9
Error: The promolecular density for the element with index of   0 has not been supported yet!

is there a workaround regarding this problem?

Best regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: BCP

If you are using ORCA, please use Multiwfn in combination with the .molden file generated by orca_2mkl instead of .wfx file.