Problems with calculating gradients for EOM-CC energy

Evgeniy Gromov evgeniy at tc.pci.uni-heidelberg.de
Thu Feb 14 17:36:29 GMT 2002


Dear Sir,

Could You help me to overcome the following problem. I want to calculate
(numericaly)
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
 file,1,n2.int,new;
 file,2,n2.wfu,new;
 file,3,n2.res,new;
 basis=cc-pvdz
 geometry={
!nosym
 n1;
 n2,n1,2.068
 }
!
 hf
 wf,14,1,0;
 orbprint,20
!
! EOM-CC
!
 ccsd;
 eom,5.1;
 forces,numerical,startcmd=hf
 coord,3n
 variable=energy(2)
---


I will very appreciate you for any help.


Best regards,
Evgeni



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