What is the difference between the B3LYP defined in the TurboMole program system and the Guassian program?
In Orca software, the B3LYP is respectively defined in the TurboMole program system(B3LYP) and the Gaussian program system(B3LYP/G). Sometimes, SCF,associated with B3LYP, fails to achieve convergence but B3LYP/G works well.
Who can tell me the difference between them?
Many thanks in advance.
Hi,
The difference is in the correlation part of exchange correlation functional.
In the Gaussian definition, the VWN(III) is used instead of VWN(V) in Turbomole. See page 84 of the Turbomole manual for more information: https://www.turbomole.org/wp-content/uploads/2019/10/Turbomole_Manual_7-4.pdf
Dear Dawid Grabarek,
Many thanks for your kind reply.
This is really helpful.
Cheers,
YH
If you want to use B3LYP with VWN(V) in Gaussian, here is a description:
https://scicomp.stackexchange.com/questions/21/how-is-b3lyp-implemented-in-gaussin-0-gamess-us-molpro-etc
Alternively, you can use the Gaussian B3LYP version in Turbomole by choosing the functional b3-lyp_Gaussian, see p.93 in https://www.turbomole.org/downloads/doc/Turbomole_Manual_7-5.pdf
- Badges
- Science topic
- Similar topics
- Filing