Problems with calculating gradients for EOM-CC energy
evgeniy at tc.pci.uni-heidelberg.de
Thu Feb 14 17:36:29 GMT 2002
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 "
But I do not manage to specify the excited state energy as variable. The
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
I will very appreciate you for any help.
More information about the Molpro-user