Excited state geometry optimization


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Dear NWchem users
I have a question about structural optimization of excited states using LR-CCSD method. I run NWchem with the following input, but I confused what geometry information in output file is related to what excited state. Please guide me to determine geometry of excited states using the output file.

echo

title "H2-EOMCCSD-5-opt"

start H2-EOMCCSD-5-opt.nw

geometry units angstrom
H -0.3800 0.0000 0.0000
symmetry D2h
end

basis spherical
  • library "aug-cc-pVTZ"
end

driver
maxiter 400
end

SCF
singlet
ROHF
maxiter 1000
END

TCE
LR-CCSD
NROOTS 5
Target 5
Targetsym ag au b1g b1u b2g b2u b3g b3u
2EORB
END

set maxeorb: 0.3
Task TCE optimize


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