Keeping track of geometric parameters
Dave Moore
dtmoore at email.unc.edu
Sun Jul 29 18:32:48 BST 2001
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I was wondering if there is any way of keeping track of geometric
parameters that are not required for a Z-matrix specification during
a goemetry optimization, perhaps akin to the ModRedundant feature in
Gaussian. Alternatively, I could write my over script to do this if
there is a was to get at the cartesian coordinates of an atom in
Molpro ... I have looked over the manual fairly carefully, and I
can't seem to find this information. Thanks in advance for the help,
Dave Moore
Chemistry Dept
Univ. of North Carolina at Chapel Hill
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