<p>Dear Molpro user,<br>When I did the SP energy calculation using the RCCSD(T) method and <br>cc-pV5Z basis, such following errors occured. But when I did the same <br>calculation using the cc-pVQZ basis, the correct result was
achieved.Why? I <br>think the disk and memery are also enough.
<p>1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner
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<p>NUMBER OF ELECTRONS: 10+ 9- SPACE SYMMETRY=1 SPIN <br>SYMMETRY=Doublet <br>CONVERGENCE THRESHOLDS: 1.00E-06 (Density) 1.00E-09 (Energy) <br>MAX. NUMBER OF ITERATIONS: 60 <br>INTERPOLATION TYPE: DIIS
<br>INTERPOLATION STEPS: 2 (START) 1 (STEP) <br>LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
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<p>Orbital guess generated from atomic densities. Occupancy: 10 <br>Molecular orbital dump at record 2100.2
<p>ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS <br>1 0.000D+00 0.000D+00 -291.68349426 268.325786 -0.234645 <br>0.195920 -0.074233 0
<p>ERROR EXIT <br>CURRENT STACK: MAIN
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<p>**************************************************************************** <br>****************************************************** <br>DATASETS * FILE NREC LENGTH (MB) RECORD NAMES <br> 1 23
7036.71 600 500 700 960 900 950 970 1000 1100 1400 <br> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T <br>
1410 1200 1210 1080 1600 129 1650 1300 1700 1120 <br> V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER
<br> 1130 2901 3000
<p> 2 3 2.47 700 1000 2100 <br> GEOM BASIS RHF
<p> 4 1 0.58 2400
<p>PROGRAMS * TOTAL HF-SCF INT <br>CPU TIMES * 1543.08 361.64 1181.38 <br>REAL TIME * 3100.56 SEC <br>DISK USED * 36.48 GB <br>****************************************************************************
<br>******************************************************
<p>GA ERROR termxy
<p>GA ERROR ^@^@^@^@ <br>0:0:termxy:: 0 <br>0: ARMCI aborting 0 (0). <br></p><br clear="all"></p></p></p></p></p></p></p></p></p></p></p></p></p></p></p></p>