New test case for vem=2

This commit is contained in:
Niri Govind 2024-07-24 20:57:15 -07:00
parent b219757e5c
commit 902967bfef
2 changed files with 5768 additions and 0 deletions

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# Vertical Emission
echo 'VEM/SMD/TDDFT-B3LYP/6-311+G(d) vertical emission + SMSSP - formaldehyde in methanol'
start H2COMetnl_VEMExcSSP_TDB3LYP-2
geometry nocenter
O 0.0000000000 0.0000000000 0.6743110000
C 0.0000000000 0.0000000000 -0.5278530000
H 0.0000000000 0.9370330000 -1.1136860000
H 0.0000000000 -0.9370330000 -1.1136860000
symmetry c1
end
basis
* library 6-311+G*
end
dft
XC b3lyp
end
cosmo
do_cosmo_vem 2
solvent methanol
end
tddft
nroots 10
target 1
singlet
notriplet
algorithm 1
civecs
grad
root 1
solve_thresh 1d-05
end
end
task tddft gradient

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