[molpro-user] error in AUGI

[Andy May]

Diana,

The error you see is due to the calculation exceeding an internal 
parameter. If you have a source code build you can try increasing the 
value of mxdel in src/common/syminf, but I have no idea whether this is 
a safe or reasonable thing to do.

Best wishes,

Andy

On 21/10/13 02:26, Diana Rodríguez wrote:
> Dear all,
>
> I am trying to perform a CASPT2 calculation, and the calculus stops with
> this error. I have not found any information regarding "AUGI" or "MXDEL"
> in the manual, and I don't know how to avoid it. Any suggestions are
> welcome. Here is a significant part of the output file.
>   Thanks in advance for your help.
> Diana
>
>
>
>   RESULTS FOR STATE 1.1
>   =====================
>
>   Coefficient of reference function:   C(0) = 1.00000000 (fixed)
> 1.00000000 (relaxed)
>
>   Energy contributions of configuration classes
>
>   CLASS          SQ.NORM        ECORR1        ECORR2
>   +++++++++++++++++++++++++++++++++++++++++++++++++++
>   Internals    0.00000000    0.00000000    0.86578078
>   Singles      0.02567237   -0.04004923   -0.08009848
>   Pairs        0.26578636   -0.82573155   -1.65146310
>   Total        1.29145872   -0.86578078   -0.86578079
>   +++++++++++++++++++++++++++++++++++++++++++++++++++
>
>
>   Reference energy                    -686.96474440
>   Nuclear energy                       302.49175330
>   Kinetic energy                       695.57868397
>   One electron energy                -1540.82984794
>   Two electron energy                  550.50756945
>   Virial quotient                       -0.98886084
>   Correlation energy                    -0.86578079
>   !RSPT2 STATE 1.1 Energy             -687.830525189837
>
>   !RSPT2 STATE 1.1 Dipole moment         0.63005289    -0.32327275
> 1.88674774
>   Dipole moment /Debye                   1.60132983    -0.82162355
> 4.79532031
>
>
>   **********************************************************************************************************************************
>   DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>                1      20      211.83       500      610      700
> 900      950      970     1000      129      960     1100
>                                            VAR    BASINP    GEOM
> SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
>                                           1400     1410     1200
> 1210     1080     1600     1650     1300     1700     1380
>                                             T        V       H0
> H01     AOSYM     SMH    MOLCAS    ERIS     OPER     JKOP
>
>                2       4        1.50       700     1000     2100     2140
>                                           GEOM     BASIS     RHF     MCSCF
>
>   PROGRAMS   *        TOTAL      RS2C     MULTI       RHF       INT
>   CPU TIMES  *        58.78     10.78     29.10     11.19      7.26
>   REAL TIME  *        91.84 SEC
>   DISK USED  *       535.34 MB
>   **********************************************************************************************************************************
>
>
>   PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
>
>
>   BFGS update of hessian
>
>   *** Long output written to logfile
> /home_nfs/unila/fis/juan.garrido/2clmp-oh/r4-CASPT2C-DZ-act10-can.log ***
>
>
>   Geometry optimization using default procedure for command RS2C
>
>   Geometry written to block  1 of record 700
>   Starting numerical gradient for RS2C
>   ? Error
>   ? MXDEL
>   ? The problem occurs in AUGI
>
>   ERROR EXIT
>   CURRENT STACK:      MAIN
>
>
>
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