Hello,
I am trying ground and excited state geometry optimization with RICC2 program for several methods - MP2, CIS(D), CIS(Dinf), ...
I started with MP2.
$ricc2
mp2
cis(d)
maxiter= 500
geoopt model=mp2 state=(x)
$excitations
irrep=a multiplicity= 3 nexc= 9 npre= 9 nstart= 9
For a ground state didn't work, but after removing state=(x)
it was ok.
I used
ridft > ridft.out
rdgrad > rdgrad.out
ricc2 > ricc2.out
jobex -level cc2 -rijk -ri -relax -gcart 4 -c 300
NumForce -level cc2 -rijk -ri -central > force.out
For an excited state I didn't use the "-ex" directive in jobex/NumForce, as I suppose the excited state choice is based on "state =" option in the control file.
I perform the no symmetry calculation, so all irreps are labeled "a" and I don't use "$exopt n" (as for TDDFT/TDHF/CIS). So the only change for excited state is
$ricc2
mp2
cis(d)
maxiter= 500
geoopt model=mp2 state=(a n)
$excitations
irrep=a multiplicity= 3 nexc= 9 npre= 9 nstart= 9
where "n" = 1,2,...,9 for the number of the root.
But I got the output with "job.last" ending with
"
cc_parse_states> inconsistency in state input!
ricc2 ended abnormally
"
and not more than one cycle of optimization was performed for the excited state (n= 1). Where is the mistake in my input, please?
Best regards,
Jakub