Problems with calculating gradients for EOM-CC energy
tania at tiger.chem.uw.edu.pl
Mon Feb 18 16:47:26 GMT 2002
On Thu, 14 Feb 2002, Evgeniy Gromov wrote:
> Dear Sir,
> Could You help me to overcome the following problem. I want to calculate
> gradinets of excited state for EOM-CCSD energy using such option as "
> FORCE,NUMERICAL,STARTCMD=command ".
> But I do not manage to specify the excited state energy as variable. The
> program (molpro2002.1)
> calculates gradients for ground state CCSD energy in any case. I tried
> to set VARIABLE=ENERGY(2)
> (in above mentioned construction ) but it got no effect. I used for my
> "experiments" simple example:
> ***,N2 test EOM-CCSD
> ! EOM-CC
> I will very appreciate you for any help.
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