Multiwfn forum / ESP analysis with pseudo potentials

Re: ESP analysis with pseudo potentials

dummy@example.com (saeed_E) — Sat, 03 Aug 2024 16:57:03 +0000

Dear Tian,

Too many thanks for your highly valuable and informative comments.

Sincerely,
Saeed

Re: ESP analysis with pseudo potentials

dummy@example.com (sobereva) — Sat, 03 Aug 2024 15:39:51 +0000

Dear Saeed,

1 Multiwfn can properly deal with this case, do not worry.

2 According to standard definition, ESP is contributed by both nuclei and electrons. Multiwfn allows to separate obtain the two parts.

Best,

Tian

ESP analysis with pseudo potentials

dummy@example.com (saeed_E) — Fri, 02 Aug 2024 22:27:32 +0000

Dear Tian,

1- Please suppose one is going to perform ESP analysis (main function 12) on a "chk" file generated with "genecp" in which some atoms use PP basis sets. Please let me know if ESP analysis is quite correct and reasonable in such cases. If there is any problems, please let me know appropriate technical procedure.

2- Please also let me know what is the difference between "ESP from nuclear charges" and "ESP from electrons". What is the sum and difference of these two quantities referred to, respectively, if such sum or difference is conceptually meaningful?

Sincerely,
Saeed