[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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