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saeed_E

Member

Registered: 2019-12-21

Posts: 346

Main function 12 with relativistic wavefunction

Dear Tian,
If possible, please let me ask a question:
Suppose one has performed a relativistic calculation using X2c with ORCA and then generates a wfn or wfx file. Can these wavefunctions be supported by Multiwfn for main function 12 to compute V_s,max and V_s,min while these wavefunctions include relativistic effects?

Sincerely yours,
Saeed

Last edited by saeed_E (2026-07-05 04:13:54)

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,267

Website

Re: Main function 12 with relativistic wavefunction

Dear Saeed,

Multiwfn fully supports this case.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 346

Re: Main function 12 with relativistic wavefunction

Dear Tian,
Thank you very much. Indeed, Multiwfn uses the same formula to compute electrostatic potential, whether using relativistic or non-relativistic wafefunction. The relativistic effects are directly mirrored in the corresponding wavefunction, and Multiwfn uses these effects indirectly. Correct?

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,267

Website

Re: Main function 12 with relativistic wavefunction

Impact of relativistic effects on the ESP analysis result is fully reflected by the relativistic effects on wavefunctions. So, the formulae for calculation of ESP are exactly the same for relativistic and nonrelativistic cases.