No subject
Apostolos Kalemos
kalemosa at ornl.gov
Fri Feb 28 22:25:38 GMT 2003
Hello,
I am trying to do a geometry optimization to an excited state with
the following input:
ci;
occ,4,1,2,,;
core,,,,,
!orbit,2140.2;
wf,8,1,0;
state,2;
maxiter,955,1000
dm,3000.2;
natorb,3000.2,5;
optg;
inactive,theta;
variable,energy(2);
But i get an error message that the variable enrgy(2) cannot be found.
I think that i follow precisely the manual but apparently i am somewhere wrong.
Thanks in advance for the help.
Sincerely
A.KALEMOS
--
More information about the Molpro-user
mailing list