Hi,
I am working on a molecule of 34 atoms trying to compute excited state dipole moment using density=all. I know I can choose a state of interest by using root keywork (root=3 for third transition). I want to look for dipole moments for all 20 transitions (n=20) by using TD. Is there a way I can get this by running one job? Thanks.
Hi, you are probably looking for --Link1-- keyword, it allows a series of calculations within a single input file. It would look like:
%chk=XXX
#TD(nstates=20) ....
.... end of coordinates
(empty line)
--Link1--
%chk=XXX
#Guess=Read Geom=AllCheck TD(read,root=1) density=current ....
(empty line)
--Link1--
%chk=XXX
#Guess=Read Geom=AllCheck TD(read,root=2) density=current ....
... and so on
Mr. Baral,
There si possible, but with ZINDO, using:
#p zindo=(nstates=X) test
The output contains:
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
...............................................
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
..............................................................
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
...................................................
Thanks Bojidarka B. Ivanova but I am not using ZINDO.
Thanks Jiří Černý, I calculated your way and compared the result with the same transition dipole moment that I independently calculated. The dipole moments do not match.
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