[molpro-user] Confused about ionic configuration
fumingkai at iccas.ac.cn
Mon Sep 17 03:54:18 BST 2012
Dear colleagues, I apologize in advance for my naive question.I am unfamiliar with ionic configuration.I always meet "ionic configuration" in dissociation of polar bond and metallic oxide. For this reason,the dynamic correlation correlation effect s need to correctly describe the ionic configuration .
I am a little confused about that. The number of state need to calculate has been fixed,how to better describe the ionic configuration in input file for I just wanting to calculate the state relating to neutral atom?(Does it mean I have to change the states corresponding to ionic pair or add some state corresponding to ionic pair and change weight factor)
Generally speaking,does strong component of ionic character with increasing ionicity for states of higher multiplicity have some additional demand for input file? Need I change to states relating to ionic pair or just increase the weigh factor of high multiplicity . And what should I correct in a loop? How should I know which point has to be rectified?
Please forgive a beginner ignorance problem.
Any guidance will be appreciated.
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