When running NWChem6.0 (compiled from source) with the following input file I get infinite CCSD correlation energies (NaNs) from the very first iteration. The RHF energy is -78.064796148475 hartree.
When I run the same job using Molpro2010.2 I get
RHF energy = -78.064796230852 hartree, and
CCSD total energy = -78.394519990527 hartree
CCSD iterations
-----------------------------------------------------------------
Iter Residuum Correlation Cpu Wall V2*C2
-----------------------------------------------------------------
1************************************ 0.9 1.0 0.5
2************************************ 0.9 1.0 0.5
3 Infinity****************** 0.9 1.0 0.5
4 NaN NaN 0.9 1.0 0.5
5 NaN NaN 0.9 1.0 0.5
MICROCYCLE DIIS UPDATE: 5 5
The only unusual thing about this test as far as I can tell is that it has a user-defined basis set (taken from a paper by B. Roos) with some rather diffuse functions.
memory stack 4000 mb heap 100 mb global 4000 mb noverify
SCRATCH_DIR /scratch
title "Expt geometry"
geometry units angs
SYMMETRY c2h
C -0.669500 0.000000 0.000000
C 0.669500 0.000000 0.000000
H -1.232077 0.928926 0.000000
H 1.232077 0.928926 0.000000
H -1.232077 -0.928926 0.000000
H 1.232077 -0.928926 0.000000
end
basis spherical nosegment
hydrogen s
188.61445 0.0009639 -0.0013119 0.0024224
28.276596 0.0074920 -0.0103451 0.0203382
6.4248300 0.0375954 -0.0504953 0.0896394
1.8150410 0.1433950 -0.2073855 0.4422907
0.5910630 0.3486363 -0.4350885 0.5757144
0.2121490 0.4382974 -0.0247297 -0.9802890
0.0798910 0.1651066 0.3225260 -0.6721538
0.0279620 0.0210229 0.7072754 1.1417685
hydrogen p
2.3050000 0.1127902 -0.2108688
0.8067500 0.4185075 -0.5943796
0.2823620 0.4700077 0.0896889
0.0988270 0.1826260 0.8611634
carbon s
50557.501 0.0000553 -0.0000120 0.0000119 -0.0000156
7524.7856 0.0004343 -0.0000940 0.0000927 -0.0001140
1694.3276 0.0023159 -0.0005028 0.0004989 -0.0006731
472.82279 0.0098729 -0.0021476 0.0021180 -0.0025323
151.71075 0.0352195 -0.0077942 0.0077784 -0.0109003
53.918746 0.1041938 -0.0237634 0.0236328 -0.0277807
20.659311 0.2412741 -0.0600235 0.0616306 -0.0958713
8.3839760 0.3840174 -0.1153985 0.1189680 -0.1247806
3.5770150 0.3082371 -0.1539009 0.1880621 -0.3932460
1.5471180 0.0683055 -0.0145946 -0.0540304 0.6796004
0.6130130 0.0007782 0.3895849 -0.9814137 1.1978690
0.2460680 0.0009905 0.5397291 -0.1096758 -1.8979520
0.0990870 -0.0000893 0.1884060 0.8847356 -0.0044614
0.0346800 0.0000471 0.0258575 0.2964983 1.0142148
carbon s
0.012138 1.0
carbon s
0.0042482 1.0
carbon p
83.333155 0.0012241 -0.0011444 0.0014669
19.557611 0.0094389 -0.0089796 0.0144553
6.0803650 0.0417744 -0.0378456 0.0466373
2.1793170 0.1318330 -0.1292708 0.2366537
0.8651500 0.2789119 -0.3784022 0.6088734
0.3619440 0.3668663 -0.2692137 -0.3917793
0.1547400 0.2790591 0.2917542 -0.8700229
0.0654290 0.1380481 0.5436698 0.4200505
0.0229000 0.0341950 0.2628308 0.5799497
carbon p
0.0080150 1.0
carbon p
0.0028052 1.0
carbon d
1.9000000 0.0987312 -0.1455013
0.6650000 0.4529661 -0.5076809
0.2327500 0.4362457 -0.1015630
0.0814630 0.2719250 0.9251922
carbon d
0.028512 1.0
end
SCF
SINGLET
RHF
END
TASK SCF ENERGY
TCE
CCSD
END
TASK TCE ENERGY
Mark A. Watson
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