Can Gaussian be supported in the L3 sp energy calculation?

zadorlab / KinBot

Automated reaction pathway search for gas-phase molecules

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Can Gaussian be supported in the L3 sp energy calculation? #53

Closed wangdu817 closed 1 year ago

wangdu817 commented 1 year ago

Some low-cost compound method such as cbs-qb3 in Gaussian is suitable for some large system, can these method be supported in L3 sp energy calculation?

juditzador commented 1 year ago

Yes, some composite methods from Gaussian are implemented for L3 in KinBot. If you run into any problems, let me know.