Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 319

How to add GD3(BJ) to wb97X functional?

Dear Tian,
Please let me know how I can add the "GD3(BJ)" correction to the "wB97X" functional in G16 C02. Seemingly, only adding "em=gd3bj" keyword to "wB97X" functional is not enough, and G16 returns an error message indicating "Unable to choose the S8 parameter", and I think a specific IOP may be needed. However, please let me know if "wB97X-GD3(BJ)" is more accurate than "wB97X-D" when long-range interactions and non-covalent interactions play an important role.

Best regards,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

Re: How to add GD3(BJ) to wb97X functional?

It is not possible to use wB97X-D3(BJ) in G16, but ORCA supports it.

saeed_E

Member

Registered: 2019-12-21

Posts: 319

Re: How to add GD3(BJ) to wb97X functional?

Many thanks.
Saeed