[molpro-user] ADC(2) excited state geometry optimization

[Li Jian-Hao]

Hello,

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:

hf
local,orbrel=1
forces,varsav
lt-df-ladc(2)
eom,-4.1,ADC2=1,trans=1,tranes=2.1-4.1,propes=2.1-4.1,GSONLY=0,GRADSTATE=2.1

and the calculation crashed with the error message:

 entering iget_cis_oldvec
 ? Error
 ? iget_cis_oldvec
 ? The problem occurs in Follow_Grad

So how can I successfully run an analytical ADC(2) excited state geometry optimization?  Many thanks.

Best,
Jian-Hao

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