[molpro-user] Error for energy calculation using the large basis

Hartree peaking99 at gmail.com
Wed Mar 21 08:09:00 GMT 2007


Dear Molpro user,
When I did the SP energy calculation using the RCCSD(T) method and
cc-pV5Z basis, such following errors occured. But when I did the same
calculation using the cc-pVQZ basis, the correct result was achieved.Why? I
think the disk and memery are also enough.

1PROGRAM * RHF-SCF (OPEN SHELL)       Authors: W. Meyer, H.-J. Werner

NUMBER OF ELECTRONS:      10+    9-    SPACE SYMMETRY=1    SPIN
SYMMETRY=Doublet
CONVERGENCE THRESHOLDS:    1.00E-06 (Density)    1.00E-09 (Energy)
MAX. NUMBER OF ITERATIONS:       60
INTERPOLATION TYPE:            DIIS
INTERPOLATION STEPS:              2 (START)      1 (STEP)
LEVEL SHIFTS:                 -0.30 (CLOSED)  0.00 (OPEN)

 Orbital guess generated from atomic densities.  Occupancy:   10
Molecular orbital dump at record        2100.2

ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.
DIPOLE MOMENTS         DIIS
1      0.000D+00      0.000D+00      -291.68349426    268.325786 -0.234645
0.195920  -0.074233    0

ERROR EXIT
CURRENT STACK:      MAIN

****************************************************************************

******************************************************
DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
          1      23     7036.71       600      500      700      960
900      950      970     1000     1100     1400
                                    BASINP     VAR     GEOM    ABASIS
SYMINP    ZMAT    AOBASIS   BASIS      S        T
                                     1410     1200     1210     1080
1600      129     1650     1300     1700     1120
                                       V       H0       H01     AOSYM
SMH      P2S    MOLCAS    ERIS     OPER
                                     1130     2901     3000

          2       3        2.47       700     1000     2100
                                     GEOM     BASIS     RHF

          4       1        0.58      2400

PROGRAMS   *        TOTAL    HF-SCF       INT
CPU TIMES  *      1543.08    361.64   1181.38
REAL TIME  *      3100.56 SEC
DISK USED  *        36.48 GB
****************************************************************************

******************************************************

GA ERROR termxy

GA ERROR ^@^@^@^@
0:0:termxy:: 0
0: ARMCI aborting 0 (0).
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