records and nacmes
werner at tc2.theochem.uni-stuttgart.de
Tue Sep 25 16:01:26 BST 2001
The gradients and nacmes can be stored in variables by
giving the directive VARSAV after the force command.
The gradients are then stored in variables GRADX, GRADY, GRADZ
for all atoms. See testjobs lif_nacme.test for an example!
Storing them in variables is not the default since there may
be very many atoms and it was assumed that this is rarely needed.
Sorry that this is not documented. I'll add a note to the
documentation for 2001.1, which will be available soon.
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> Date: Tue, 25 Sep 2001 00:26:45 -0700 (PDT)
> From: Chris Evenhuis <c_evenhuis at yahoo.com>
> Subject: records and nacmes
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> 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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Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de
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