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Calculating excited states in different symmetries

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2 months 1 week ago #1143 by Jos Suijker
Dear Forum members:

I'm trying to calculate the excited states of Nitrogen.

Starting with CASSCF followed by a CCSD calculation.
The agreement with CASSCF-MRCI for the groundstate is quite good as long as the N-N bond is not too long. I would like to test this also for the excited states but i'm unsure of the input.
In the MINP file below we calculates the singlet groundstate and the excited triplet state both in ag symmetry and the results look promising.

I'm not sure how to calculate the lowest excited triplet state (b1u).
The program allows only one symmetry while it allows multiple multiplicities if I'm right.
Do I need to skip calculation the groundstate (ag) and only calculate the required triplet state
(ntrip=1 symm=b1u ?).

Thanks in advance,

Jos


My MINP input file used:
# MCSCF-MRCC calculation for N2 with CAS(6,6)
basis=cc-pVTZ
calc=ccsd
scftype=MCSCF
occ=3,0,0,0,0,2,1,1/3,0,0,0,0,2,1,1
docc=2,0,0,0,0,2,0,0
mact=1,0,1,1,0,1,1,1
ccprog=mrcc
nsing=1
ntrip=1
symm=ag
 
mem=4000MB
verbosity=3
 
geom
N
N 1 R1
 
R1=1.128

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2 months 2 days ago #1145 by kallay
Dear Jos,
Yes, you should skip the ground state calculation, that is, you should set ntrip=1 and symm=b1u.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: Jos Suijker

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1 month 3 weeks ago #1148 by Jos Suijker
Thanks this is helpfull, I was surprised that that with both nsing=1 and ntrip=1 the energy of the ground state depended a bit on the actual symmetry calculated.

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