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saeed_E

Member

Registered: 2019-12-21

Posts: 237

Calculation level for obtaining DFT_Grac_Shift

Dear Tian,
If possible, please let me ask you a short question in SAPT-DFT:
To obtain DFT_Grac_Shift value for two interacting monomers, I am using PBE0/def2-TZVPPD level to optimize monomers geometry (and to obtain HOMO energy) and also to compute Vertical IP value. Then, DFT_Grac_Shift (in a.u.)= VIP(in a.u.)+E_HOMO(in a.u.).

Please let me know if you completely agree with the computational level I employed for mentioned purposes.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,762

Website

Re: Calculation level for obtaining DFT_Grac_Shift

There is no problem

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: Calculation level for obtaining DFT_Grac_Shift

Thank you very much.