mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-28 06:05:44 -04:00
New test case for vem=2
This commit is contained in:
parent
b219757e5c
commit
902967bfef
2 changed files with 5768 additions and 0 deletions
|
|
@ -0,0 +1,41 @@
|
|||
|
||||
# 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
|
||||
File diff suppressed because it is too large
Load diff
Loading…
Add table
Add a link
Reference in a new issue