[molpro-user] transition dipole moment for HF orbitals
knizia at theochem.uni-stuttgart.de
Tue Dec 7 17:46:14 GMT 2010
On Sunday 05 December 2010 20:50, Bradley B Augstein wrote:
> Basically, I want to dump the transition dipole moment, but between HF
> orbitals (not different configurations).
> I was wondering if anyone has tried this?
I'm not sure if there is an official way of doing this, but with some matrop
hackery this should be possible:
O 0.0000 0.0000 0.0000
C -0.4400 -0.6600 -1.1600
C -1.9800 -0.6600 -1.1600
H 0.9598 0.0101 0.0178
H -0.0708 -1.6642 -1.1760
H -0.0779 -0.1482 -2.0271
H -2.3367 -1.1699 -0.2895
H -2.3367 0.3488 -1.1536
H -2.3367 -1.1589 -2.0368
This would print the matrix elements of <r|dm[x,y,z]|s> for all molecular
orbitals r,s, though not in an easily hand-readable form.
More information about the Molpro-user