<![CDATA[Multiwfn forum / BCP]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1604 Fri, 07 Feb 2025 19:52:48 +0000 FluxBB <![CDATA[Re: BCP]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4884#p4884 If you are using ORCA, please use Multiwfn in combination with the .molden file generated by orca_2mkl instead of .wfx file.

]]> Fri, 07 Feb 2025 19:52:48 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4884#p4884 <![CDATA[BCP]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4881#p4881 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

]]> Fri, 07 Feb 2025 09:29:29 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4881#p4881