RS2 freqs/optimization

Qadir K. Timerghazin qtccl at
Mon Feb 9 17:51:10 GMT 2004


It seems that there's a bug with numerical frequencies and
optimization for RS2 in MOLPRO. When I am trying to do numerical
frequencies (with NOSYM, of course) or optimization

 casscf;occ,13; closed,10;wf,23,1,1;
 RS2; wf,23,1,1;

 casscf;occ,13; closed,10;wf,23,1,1;
 RS2; wf,23,1,1;

MOLPRO always crashes with "Received signal 11 Segmentation violation"
(this happens on Linux boxes as well as on Alpha/Tru64 machine).

On the other hand


works just fine.

As I look through this mailing list archive, it appears that I am
not the first one to have troubles with RS2 numerical frequencies, but
there were no answers so far...

Best regards,
 Qadir                          mailto:Qadir.Timerghazin at CERMM.Concordia.CA

Qadir K. Timerghazin                 * Kadyr K. Timergazine
Concordia University                 * Universitй Concordia
7141 Sherbrooke St.West              * 7141 Sherbrooke Ouest
Richard J. Renaud Science Complex    * Complexe des sciences Richard-J.-Renaud
Montreal, Quebec,                    * Montrйal, Quйbec,
CANADA H4B 1R6                       * CANADA H4B 1R6
Phone: (514) 848 2424 x3336          * Tel: (514) 848 2424 x3336

More information about the Molpro-user mailing list