[molpro-user] Re: [Molpro-user] MOLPRO with HP itanium machine

[S. V. K. Kumar]

Thanks for the suggestions. It does not ask for the license key any more. It
still has problems. It reports 

"Received Signal 11 segmentation violation"

Running h2o_scf.com it reports the following:



 !RHF STATE 1.1 ENERGY                -76.02488990
 Nuclear energy                         8.99162654
 One-electron energy                 -122.78659651
 Two-electron energy                   37.77008007
 Virial quotient                       -1.00152914
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000     0.00000000
0.82011605

 ERROR EXIT
 CURRENT STACK:      MAIN  

 
 
****************************************************************************
******************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      18        3.04       700      960      900      500
950      970     1000     1100     1400     1410   
                                         GEOM    ABASIS   SYMINP     VAR
ZMAT    AOBASIS   BASIS      S        T        V 
                                         1200     1210     1080     1600
129     1650     1300     1700   
                                          H0       H01     AOSYM     SMH
P2S    MOLCAS    ERIS     OPER   

              2       3        0.24       700     1000     2100   
                                         GEOM     BASIS     RHF  

 PROGRAMS   *        TOTAL    HF-SCF       INT
 CPU TIMES  *         0.10      0.01      0.04
 REAL TIME  *         0.31 SEC
 DISK USED  *         7.89 MB
 
****************************************************************************
******************************************************

The final energy is not printed out after the above stars line and does not
print the closing line.

What else could be the problem?

S. V. K. Kumar

-----------------------------------------------
Prof. S. V. K. Kumar
PAM Laboratory
Tata Institute of Fundamental Research
Homi Bhabha Road, Colaba
Mumbai 400 005, India

Phone (Office): +91 - 22 - 2278 2455
      (Lab)   : +91 - 22 - 2278 2729
FAX           : +91 - 22 - 2280 4610 or 4611
E-Mail        : svkk at tifr.res.in
WebPage       : http://chatura.tifr.res.in/~svk
-----------------------------------------------