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1 vote

Should I use ZORA/DKH for my geometry optimization, or only for TD-DFT?

I recommend neither the zero-order approximation (ZORA), nor the finite-order DKH approximations. The X2C method is far superior to both, and essentially costs the same. The spin-free 1-electron X2C ...
Nike Dattani - No Free Time's user avatar
5 votes

Why am I getting wrong information about basis functions on running gaussian calculation using the 6-31G basis set for the krypton atom?

This is a great question, and a bit of a rabbit hole The simple (but unsatisfactory) answer is that the 6-31G keyword in Gaussian does not use a 6-31G style basis ...
leeman's user avatar
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