[molpro-user] variable holding cartesian coordinates
dtmoore at calmail.berkeley.edu
Wed Jun 7 17:50:21 BST 2006
Ok, if I understand correctly, only those geometric variables explicitly specified by the user are
"available" for use in a MOLPRO input script. Yet surely the cartesian coordinates of the atoms
must be stored in some form in the program. I would find it very useful to be able to access
these coordinates for calculation of geometric parameters when using variable-based Z-matrix
input, rather than having to back-calculate them from the Z-matrix coordinates as I do now.
So, would it be possible to add a keyword that allows the user to explicitly specify that the
cartesians be stored as accessible variables (perhaps read-only), along with the usual Z-matrix
I guess I am not the only one for whom this would be a desirable feature.
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