[molpro-user] mid bond functions
prayerz at yahoo.com
Tue Sep 20 23:43:11 BST 2005
you use the keyword "dummy" as described in the MOLPRO
manual to make any atom you wish a dummy (aka ghost)
and you specify the basis function for the dummy atom
just like you do for any real atom. (This means you
can use one of the basis functions in MOLPRO's library
or a combination of them or you can use you own
special basis function, or etc.)
Some research groups have looked into what basis
functions are good to use as midbond functions. See,
for example, J. Chem. Phys. vol. 103, p 7374 (1995)
and Refs. 9-13 in the same paper.
i've tried using the hydrogen basis functions for
dummy atoms. it may not be optimal but it is better
Hope this helps.
--- Jeremy Merritt <merritjm at unc.edu> wrote:
> Dear Molpro Users,
> How does one implement mid-bond functions in molpro?
> Can i simply put a whole atoms basis functions, at
> the midpoint of a bond or does one need to
> build up their own contractions etc...?
> Jeremy Merritt
> Graduate Student, Roger Miller lab
> University of North Carolina
> Chapel Hill
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