Multiwfn forum

sayan307

Member

Registered: 2019-01-14

Posts: 38

TrESP Charges for CASSCF

Hi Tian,

Multiwfn helped a lot to extract TrESP charges using ORCA and GAUSSIAN for my project. Thanks for your suggestion and discussion.

Now I am wondering if it is possible to extract TrESP charges based on some CASSCF or RASSCF calculations using ORCA or GAUSSIAN..? The output file for CASSCF in ORCA is not the same compared to a standard TDDFT calculation. This is a problem. Could you please let me know if there is any possibility to get TrESP charges based on CASSCF calculation..?

Regards,
Sayan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,776

Website

Re: TrESP Charges for CASSCF

Dear Sayan,

Unfortunately, it seems that this is not possbile. Gaussian is not able to generate transition density between the ground state and excited state calculated by CASSCF (the density=transition=x keyword is only available for CIS-like methods). I am not sure about the case of ORCA, but is seems that ORCA can't do this either.

Best regards,

Tian