[molpro-user] high level question: computing excited states/non-adiabatic couplings/dipoles/multipoles for mid-weight elements in molpro vs. other programs

Markson, Samuel smarkson at cfa.harvard.edu
Fri Sep 5 23:34:03 BST 2014

Dear Molpro users,

Rather high-level question here:  I am hoping to produce potential curves
(excited and otherwise--up through Rydberg) for alkali and alkali-halide
diatomics (Rb2 and NaI being the first targets), along with non-adiabatic
couplings and dipole/higher multipole moments.  What are the community's
thoughts on such calculations in molpro, when compared to other programs (I
am thinking mainly of molcas, but perhaps there are other recommendable
tools that I should benchmark)?  Can I expect such calculations to be
accurate, even for avoided-crossing-laden excited states, and possibly
incorporating heavier elements?

For context, I'm mainly an AMO physicist who is usually content to use
other people's potential curves (typically for TDSE calculations), but who
is suddenly compelled to produce his own.  To wit, while I can happily run
molpro calculations, I don't have a sharp sense of what pitfalls there
might be in trying to produce states on somewhat heavier elements up
through the Rydberg regime, and then studying the Stark effects on those
states (as I realize many basis sets happily leave off those

All forms of kibitzing appreciated.

Thanks in advance!

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