RS2 freqs/optimization

[H. -J. Werner]

With OPTG or FREQENCIES  STARTCMD=casscf must not be used.

optg does automatic geometry optimization for the previous
energy calculation, and frequencies the same for freqs.

STARTCMD=... only works for opt (not optg). 

We will put in an error message and also check why it crashes with
the wrong input.

H.-J. Werner

On Mon, 09 Feb 2004, Qadir K. Timerghazin wrote:

>Hi,
>
>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;
> FREQUENCIES,NUMERICAL,STARTCMD=casscf;
>
>or
> 
> casscf;occ,13; closed,10;wf,23,1,1;
> RS2; wf,23,1,1;
> optg,numerical,STARTCMD=casscf;METHOD,QSD;
>
>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
>
> opt,numerical,STARTCMD=casscf;METHOD,QSD;
>
>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                 * Universit? Concordia
>7141 Sherbrooke St.West              * 7141 Sherbrooke Ouest
>Richard J. Renaud Science Complex    * Complexe des sciences Richard-J.-Renaud
>Montreal, Quebec,                    * Montr?al, Qu?bec,
>CANADA H4B 1R6                       * CANADA H4B 1R6
>                                     *
>Phone: (514) 848 2424 x3336          * Tel: (514) 848 2424 x3336
>****************************************************************************
>
>
>

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de