Dear all,
I'm having the same problem (I'm using NWChem 6.3), that is: after a dft calculation I would like to change the occupation of some molecular orbitals and to start a real-time tddft run from the new density matrix "prepared" by changing the occupations.
Is this problem solved in the latest version of NWChem?
I'm copying below my input file.
Thanks for helping,
Silvio Pipolo
memory total 60000 mb
title "glycine oscillations "
echo
scratch_dir ./scratch
permanent_dir ./perm
start glycine
geometry "system" units angstroms nocenter noautoz noautosym
N -1.42928993 0.53588866 0.16209488
C 0.00942352 0.36933896 0.35615339
C 0.63280074 -0.51910412 -0.70437903
O -0.17821196 -1.55581092 -1.03380996
O 1.73878613 -0.37908690 -1.17319014
H 0.30721968 -2.07822587 -1.69971857
H 0.30592455 -0.06898761 1.32949131
H 0.50584431 1.34035573 0.28276602
H -1.88943346 -0.37006702 0.21938048
H -1.80706357 1.10969910 0.91321162
end
set geometry "system"
basis
* library 6-31G*
end
dft
xc b3lyp
vectors output "gly.movecs"
end
task dft energy
OCCUP
21
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
1.0
0.0
1.0
end
dft
xc b3lyp
noscf # do not relax the electron density
vectors input "gly.movecs" output "gly-mod.movecs"
end
task dft energy
rt_tddft
tmax 2000.0
dt 0.2
print dipole field energy convergence moocc
load vectors "gly-mod.movecs"
end
task dft rt_tddft
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