[molpro-user] Spin-Orbit Coupling and Isotope Dependence
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.
ETH - Zurich
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