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Re: MCSCF calculation with and without state averaging / merits and drawbacks

sanya
sanya@photonics.ru


State-averaging is necessary when you study quasi-degenerate or excited states. In state-specific calculation, the resulting orbitals are best for the selected state, while in the state-averaged calculation the orbitals are sort of compromise, because they are best for several states. However, state-averaging is the only way to obtain a common set of orbitals for several states.

On Mon Oct 8 '12 6:33pm, Patrick SK Pang wrote
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>Dear all,

>What are the merits and drawbacks of using state averaging in MCSCF calculation? Similarly, What are the merits and drawbacks of MCSCF calculaton without state averaging?

>Thanks!

>Patrick


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