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Re^3: MCSCF calculation with and without state averaging / merits and drawbacks

sanya
sanya@photonics.ru


I'd recommend state-averaging in this case as well. This presentation http://classic.chem.msu.su/gran/gamess/ss-gradients.pdf explains how it is implemented in FireFly.

On Tue Oct 9 '12 4:47am, Patrick SK Pang wrote
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>Dear Sanya,

>I am interested in the optimized geometry and the electronic energy of each excited state; therefore I will perform geometry optimization of each excited state using the MCSCF method. Can I say the use of state averaging in my case is redundant?

>Regards,

>Patrick

>On Mon Oct 8 '12 11:44pm, sanya wrote
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>>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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