Re: CASPT2 convergence problem

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Posted by Steven Vancoillie on September 14, 2015 at 08:48:49:

In Reply to: CASPT2 convergence problem posted by Martín Amoza on September 12, 2015 at 12:02:49:

: Dear all,

: I'm running a CASPT2 calculation and I don't know why in the first CASPT2 state there aren't changes in the energies after the first iteration. Obviously the calculation end due to a convergence problem.

Please show us the (relevant section) of the output.

: The previous RASSCF calculation ends normally so I don't know where can be the error.

Even if rasscf ends "normally" it doesn't mean you have the correct reference wavefunction and that caspt2 will work without problems.

Show us the output and tell us what you expected it to be.

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if B is 1s22s22p1, what is Li?



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