| 1:19:50 PM PDT - Fri, Mar 25th 2016 |
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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
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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