TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: JakubV on July 25, 2016, 01:50:40 PM
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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
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Hello,
I am sorry, I should have included longer part of the error message:
========================
internal module stack:
------------------------
ricc2
cc_exci
cc_excipp
========================
cc_parse_states> inconsistency in state input!
ricc2 ended abnormally
error in gradient step (1)
Also, the MP2 excited states correspond to the CCS (and those are equal to CIS)?
JakubV
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Hi,
when you want to calculate gradients of triplet state the syntax would have to be like this.
$ricc2
cc2
geoopt model=cc2 state=(a{3} n)
MP2 will not yield any excited state results. You can use CCS, CIS(DINF), ADC(2), and CC2.
CCS excitation energies are equal to CIS, the properties could be slightly different. But you should look the details up in the literature.
Also, why do you run rdgrad? This will calculate a RI-HF gradient.
Best regards,
Arnim
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Just to make it clear:
1) there is no MP2 for excited states ...
2) gradients for CIS(D) are not implemented in ricc2
If you want to optimize geometries for excited states you can choose between CIS(D_inf), ADC(2) and CC2 and the SOS and SCS variants of them.
ADC(2) is for optimizations somewhat cheaper than CC2 but usually as accurate. The cheapest correlated method for ex. state geo. opts. is SOS-ADC(2) with the
Laplace transformation switched on (note: no SMP parallelization, only MPI).
Christof