<![CDATA[Multiwfn forum / Calculation level for obtaining DFT_Grac_Shift]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1489 Thu, 01 Aug 2024 21:26:54 +0000 FluxBB <![CDATA[Re: Calculation level for obtaining DFT_Grac_Shift]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4464#p4464 Thank you very much.

]]> Thu, 01 Aug 2024 21:26:54 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4464#p4464 <![CDATA[Re: Calculation level for obtaining DFT_Grac_Shift]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4463#p4463 There is no problem

]]> Thu, 01 Aug 2024 20:24:26 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4463#p4463 <![CDATA[Calculation level for obtaining DFT_Grac_Shift]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4462#p4462 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

]]> Thu, 01 Aug 2024 16:44:40 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4462#p4462