[molpro-user] ADC(2) excited state geometry optimization
jian-hao.li at epfl.ch
Mon Apr 4 00:24:35 CEST 2016
I would like to run an geometry optimization calculation using ADC(2). I have so far tested several input parameters but still could not make it run. Part of my input file now reads:
and the calculation crashed with the error message:
? The problem occurs in Follow_Grad
So how can I successfully run an analytical ADC(2) excited state geometry optimization? Many thanks.
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