I have read some topic about counterpoise on RG. And I have 2 question
1. Is counterpoise with optimization actually meaningless since on Gaussian website has mentioned opt with counterpoise?
2. In Gaussian 16, the counterpoise output shows complexation energy (e.g AB) Do I need to perform opt A and B monomer separately?
Thanks in advance.
hi Hoàng Minh this will depend on the level of DFT calculation you are using and the purpose of the calculations. Generally, counterpose accounts for the Basis Set Superposition Error (BSSE). For instance, when I used counterpose to calculate the binding energy of two ATEO molecules, applying B3YLP/def2-TZVP – please refer to my work to explain the procedure I followed, which I think is what you're looking for - https://doi.org/10.1039/D1SM01731D
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