records and nacmes
c_evenhuis at yahoo.com
Tue Sep 25 08:26:45 BST 2001
I have used the analytic derrivative package in the
SA-MCSCF method to generate the first derivative
non-adiabatic coupling matrix elements.
This is sucessfully done and stored into record
I want this information, in all just three numbers.
Similar to John Kerkines email, I have used the export
command to save the record as a binary file then
opened it with simple fortran program only to be
confronted with 1546 numbers, most of whom are zero,
and no indication of where the information is.
Surely there is a simple way to get the three numbers
of of the record, store them in a variable and write
them out at the end of the molpro file along with the energies!
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