[molpro-user] Spin-Orbit Coupling and Isotope Dependence

Soren Eustis soreneustis at gmail.com
Thu Apr 21 06:29:13 BST 2011


   I am interested in the magnetic isotope effect in photochemical
reactions involving singlet-->triplet intersystem crossing.  Can
Molpro handle isotopic differeneces in nuclei (e.g.
chloro(15N)pyridine vs. chloro(14N)pyridine)?

  In either case, I would appreciate is anyone could give me an
example input file for calculation of the SO matrix for this system as
comparison with other molecules would still be of interest.

  I am working on gettin up to speed on the Molpro input syntax.  This
example would help further that goal.  Thanks in advance for any help.


Soren Eustis
ETH - Zurich

More information about the Molpro-user mailing list