CPP problem

Qadir K. Timerghazin q_timerg at alcor.concordia.ca
Tue Nov 20 17:01:42 GMT 2001


It seems that calculations including CPP (core polarization potential)
for Stuttgart/Dresden ECPs can be performed only for single-points
- when I try to do geometry optimization, only first point is
calculated with CPP, and for other steps I am getting energy without CPP.

Is where any ways to do opt with CPP?

Best regards,
 Qadir Timerghazin                       mailto:q_timerg at alcor.concordia.ca

Qadir K. Timerghazin                 * Kadyr K. Timergazine
Centre for Research                  * Centre de Recherche en
in Molecular Modeling                * de Modйlisation Molйculaire
Concordia University                 * Universitй Concordia
1455 De Maisonneuve Blvd St. West,   * 1455 Bvd De Maisonneuve Ouest
Montreal, Quebec,                    * Montrйal, Quйbec,
CANADA H3G 1M8                       * CANADA H3G 1M8
Room: 1034-1                         * Salle: 1034-1
Phone: (514) 848 3360                * Tel: (514) 848 3360

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