Dipole Moment

Posted by Wawrzyniec Niewodnicza#324;ski on May 25, 2006 at 12:47:46:

I calculated the dipole moment of 4-(1-pyridinium-1-yl)phenolate in ground and some excited states using RASSCF method. The results are quite unexpeted. It is well established the value of dipole moment decrease, but not in RASSCF calculation. The value μ in S_0 state is -2.54317838 and &mu in S_1 state is -5.09781439. But it could be due to chosen active space, basis set etc (it looks like enlarging of active space helps). Much more interesting is the difference in μ value from molcas output and printed by molden (taken from $project.rasscf.[12].molden). Molden/Molcas μ in [D] is -14.6082/-7.0173 in S_0 and -2.0977/-12.9576 in S_1. I rather belive molcas results, so what does molden print?

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Re: Dipole Moment Roland Lindh 12:44:24 5/26/06 (0)

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if B is 1s22s22p1, what is Li?

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: I calculated the dipole moment of 4-(1-pyridinium-1-yl)phenolate in ground and some excited states using RASSCF method. The results are quite unexpeted. It is well established the value of dipole moment decrease, but not in RASSCF calculation. The value μ in S_0 state is -2.54317838 and &mu in S_1 state is -5.09781439. But it could be due to chosen active space, basis set etc (it looks like enlarging of active space helps). Much more interesting is the difference in μ value from molcas output and printed by molden (taken from $project.rasscf.[12].molden). Molden/Molcas μ in [D] is -14.6082/-7.0173 in S_0 and -2.0977/-12.9576 in S_1. I rather belive molcas results, so what does molden print?

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