Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
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
Pages: 1