<![CDATA[Multiwfn forum / How to add GD3(BJ) to wb97X functional?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1701 Fri, 08 Aug 2025 20:17:14 +0000 FluxBB <![CDATA[Re: How to add GD3(BJ) to wb97X functional?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5228#p5228 Many thanks.
Saeed

]]> Fri, 08 Aug 2025 20:17:14 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5228#p5228 <![CDATA[Re: How to add GD3(BJ) to wb97X functional?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5227#p5227 It is not possible to use wB97X-D3(BJ) in G16, but ORCA supports it.

]]> Fri, 08 Aug 2025 20:04:16 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5227#p5227 <![CDATA[How to add GD3(BJ) to wb97X functional?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5226#p5226 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

]]> Fri, 08 Aug 2025 19:23:38 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5226#p5226