Excited state calculation with Kirkwood and PCM solvation moldel

Posted by Chaehyuk Ko on July 06, 2005 at 20:11:54:

I read the old bulletin board, and found that Kirkwood solvation model was not implemented correctly with respect to nonequilibrium solvation of excited electronic states. Is it still the same with MolCAS6.x ?.

Does it work correctly without nonequilibrium keyword? (i.e. the self consistency is met only for the ground state at SCF level and the reaction field is added as a perturbation to one-electron part of Hamiltonian).

I have been trying to use PCM with SA-CASSCF wavefunction, but it doesn't converge after maximum number of iteration 200. I tried several times with different set of parameters. Is this a bug or just poor
choice of solvation parameters?

Thanks in advance.

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Re: Excited state calculation with Kirkwood and PCM solvation moldel Roland Lindh 13:47:46 7/07/05 (0)

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Comments:
: I read the old bulletin board, and found that Kirkwood solvation model was not implemented correctly with respect to nonequilibrium solvation of excited electronic states. Is it still the same with MolCAS6.x ?. : Does it work correctly without nonequilibrium keyword? (i.e. the self consistency is met only for the ground state at SCF level and the reaction field is added as a perturbation to one-electron part of Hamiltonian). : I have been trying to use PCM with SA-CASSCF wavefunction, but it doesn't converge after maximum number of iteration 200. I tried several times with different set of parameters. Is this a bug or just poor : choice of solvation parameters? : Thanks in advance. :

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