[molpro-user] about uccsd(t)
rachel.crespo at uam.es
rachel.crespo at uam.es
Tue Jan 1 15:46:13 GMT 2008
Hello,
I tried to do some uccsd(t) and program shows the following error:
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
? Error
? No convergence
? The problem occurs in uccsd
I tried to change the number of iteractions but I can do it.
In some cases the calculation stop with the same message but the energies
seem to be converged.
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.3)
Reference energy: -151.02674419
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1
VAR(S) VAR(P) DIIS TIME
1 1.10652013 -0.40621346 -151.43295766 -0.40621346 -0.01204771
0.20D-02 0.29D-02 0 0 3.12
2 1.12043540 -0.41711143 -151.44385562 -0.01089796 -0.00245905
0.40D-03 0.11D-02 0 0 5.43
3 1.13191752 -0.42085086 -151.44759505 -0.00373943 -0.00141089
0.69D-03 0.84D-03 1 1 7.81
4 1.14094146 -0.42250484 -151.44924903 -0.00165398 -0.00134180
0.54D-03 0.11D-02 2 2 10.17
5 1.14799318 -0.42319320 -151.44993739 -0.00068836 -0.00149710
0.62D-03 0.15D-02 3 3 12.53
6 1.13883010 -0.42352327 -151.45026746 -0.00033007 -0.00087778
0.48D-03 0.43D-03 4 4 14.90
7 1.16022921 -0.42532839 -151.45207258 -0.00180512 -0.00090843
0.11D-02 0.27D-03 5 5 17.27
8 1.15441332 -0.42499680 -151.45174099 0.00033159 -0.00089342
0.10D-02 0.27D-03 6 6 19.71
9 1.15592658 -0.42508336 -151.45182756 -0.00008657 -0.00089985
0.10D-02 0.27D-03 6 6 22.16
10 1.15536614 -0.42505194 -151.45179613 0.00003142 -0.00089764
0.10D-02 0.27D-03 6 6 24.59
11 1.15559689 -0.42506493 -151.45180912 -0.00001298 -0.00089854
0.10D-02 0.27D-03 6 6 26.97
12 1.15550667 -0.42505986 -151.45180405 0.00000507 -0.00089819
0.10D-02 0.27D-03 6 6 29.25
13 1.15554275 -0.42506189 -151.45180608 -0.00000203 -0.00089833
0.10D-02 0.27D-03 6 6 31.71
14 1.15552846 -0.42506108 -151.45180528 0.00000080 -0.00089827
0.10D-02 0.27D-03 6 6 34.12
15 1.15553414 -0.42506140 -151.45180560 -0.00000032 -0.00089830
0.10D-02 0.27D-03 6 6 36.39
16 1.15553189 -0.42506128 -151.45180547 0.00000013 -0.00089829
0.10D-02 0.27D-03 6 6 38.65
17 1.15553278 -0.42506133 -151.45180552 -0.00000005 -0.00089829
0.10D-02 0.27D-03 6 6 41.11
18 1.15553243 -0.42506131 -151.45180550 0.00000002 -0.00089829
0.10D-02 0.27D-03 6 6 43.41
19 1.15553257 -0.42506131 -151.45180551 -0.00000001 -0.00089829
0.10D-02 0.27D-03 6 6 45.76
20 1.15553251 -0.42506131 -151.45180550 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 48.22
21 1.15553254 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 50.48
22 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 52.80
23 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 55.18
24 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 57.53
25 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 59.91
26 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 62.28
27 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 64.61
28 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 66.96
29 1.15553253 -0.42506131 -151.45180551 0.00000000 -0.00089829
0.10D-02 0.27D-03 6 6 69.40
Norm of t1 vector: 0.01808503 S-energy: -0.00002606 T1
diagnostic: 0.02453513
D1
diagnostic: 0.08525490
Norm of t2 vector: 0.13744750 P-energy: -0.42503525
Alpha-Beta: -0.34111493
Alpha-Alpha: -0.04324839
Beta-Beta: -0.04067193
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
? Error
? No convergence
? The problem occurs in uccsd
What can I do in these cases?
Best regards
Rachel
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