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I don't recover the same electronic energy as I get when I just optimise the T amplitudes (which of course works fine for CCSD). Can't work out what I am missing and can't find much literature on Lambda-CC2. Not sure whether to consider lambdas and DMs in CC2 bugged, or whether this is just a deficiency in the theory.
The text was updated successfully, but these errors were encountered:
Just to make note of things I've tried, after discussing with Charlie he pointed out that formally in CC2 derivations there's a f-T1 term in the doubles amplitude too - this is unconnected though so contributes nothing, and that's also true for the lambda equations.
The T2 amplitudes in CC2 require
So I assume the L2 amplitudes are just
But, then when I calculate DMs as
I don't recover the same electronic energy as I get when I just optimise the T amplitudes (which of course works fine for CCSD). Can't work out what I am missing and can't find much literature on Lambda-CC2. Not sure whether to consider lambdas and DMs in CC2 bugged, or whether this is just a deficiency in the theory.
The text was updated successfully, but these errors were encountered: