adding numerical gradients
jochen at unc.edu
Tue Jul 9 20:12:58 BST 2002
we are having problems doing counterpoise-corrected geometry
optimizations of open-shell systems with molpro-2002.3.
In section 35.2.22 of the manual this is described for closed shell
systems and we have been able to perform such calculations for many
closed shell systems.
When one wants to do CP corrected geometry otpimizations for
open-shell systems (i.e. RCCSD(T)) numercial gradients have to be
used. This leads to the error message
| ILLEGAL COMMAND ADD
after the calculation of the gradients.
The error can be reproduced by substituting the "forces" commands in
the example from the manual by
The complete input file is attached.
Is there any way to perform counterpoise-corrected geometry
optimizations on open-shell systems (RCCSD(T)) where it is necessary
to use numerical gradients?
University of North Carolina phone: +1-919-962-4403
Department of Chemistry phone: +1-919-962-1579
Venable Hall CB#3290 (Kenan C148) fax: +1-919-843-6041
Chapel Hill, NC 27599, USA GnuPG key: 44BCCD8E
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