CCSD(T) Convergence problem
Michelle Coote
mcoote at rsc.anu.edu.au
Thu Aug 28 04:29:35 BST 2003
Hi
I have a URCCSD(T) single point calculation for which the SCF
convergences to a sensible number and the "energy" part of the CCSD(T)
job converges but the DEN1 is stuck (see output below). I end up with a
convergence failure and an RHF and CCSD number, but no CCSD(T).
What does a stuck DEN1 mean, and can anyone suggest tricks for getting
my job to converge?
Thanks,
Michelle Coote
mcoote at rsc.anu.edu.au
-------------
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
DEN1 VAR(S) VAR(P) DIIS TIME
1 1.43797667 -1.13425986 -1066.13719175 -1.13425986
-0.03768000 0.11D-01 0.85D-02 0 0 3728.05
2 1.47481943 -1.16628448 -1066.16921637 -0.03202462
-0.00405097 0.81D-03 0.13D-02 0 0 7236.58
3 1.49041190 -1.17322760 -1066.17615949 -0.00694312
-0.00090392 0.63D-03 0.20D-03 1 1 10782.82
4 1.50612640 -1.17935807 -1066.18228996 -0.00613047
-0.00017929 0.22D-03 0.48D-04 2 2 14343.98
5 1.51335389 -1.18023923 -1066.18317111 -0.00088115
-0.00006712 0.18D-03 0.79D-05 3 3 17927.40
6 1.52082912 -1.18041174 -1066.18334362 -0.00017251
-0.00003707 0.12D-03 0.45D-05 4 4 21520.83
7 1.52807986 -1.18062411 -1066.18355600 -0.00021237
-0.00002910 0.10D-03 0.29D-05 5 5 25098.47
8 1.53485780 -1.18073303 -1066.18366492 -0.00010892
-0.00002434 0.87D-04 0.27D-05 6 6 28685.18
9 1.55305825 -1.18093969 -1066.18387158 -0.00020666
-0.00001875 0.68D-04 0.19D-05 6 1 32256.12
10 1.57151351 -1.18106354 -1066.18399543 -0.00012385
-0.00001537 0.55D-04 0.18D-05 6 2 35806.83
11 1.60332409 -1.18123513 -1066.18416702 -0.00017159
-0.00001241 0.43D-04 0.12D-05 6 3 39357.08
12 1.62097461 -1.18130993 -1066.18424182 -0.00007480
-0.00001090 0.37D-04 0.12D-05 6 4 42886.48
13 1.67147427 -1.18149541 -1066.18442730 -0.00018548
-0.00000840 0.27D-04 0.84D-06 6 5 46423.77
14 1.71257357 -1.18158011 -1066.18451199 -0.00008469
-0.00000661 0.20D-04 0.69D-06 6 6 49961.05
15 1.72256811 -1.18159570 -1066.18452759 -0.00001559
-0.00000634 0.19D-04 0.69D-06 6 5 53503.92
16 1.72426229 -1.18159835 -1066.18453024 -0.00000265
-0.00000630 0.19D-04 0.69D-06 6 5 57056.48
17 1.72541147 -1.18160054 -1066.18453243 -0.00000219
-0.00000628 0.19D-04 0.69D-06 6 5 60567.83
18 1.72593983 -1.18160151 -1066.18453340 -0.00000097
-0.00000627 0.19D-04 0.69D-06 6 5 64005.27
19 1.72625200 -1.18160213 -1066.18453402 -0.00000061
-0.00000626 0.19D-04 0.69D-06 6 5 67451.33
20 1.72642287 -1.18160246 -1066.18453435 -0.00000033
-0.00000626 0.19D-04 0.69D-06 6 5 70938.83
21 1.72652083 -1.18160266 -1066.18453455 -0.00000020
-0.00000626 0.19D-04 0.69D-06 6 5 74501.07
22 1.72657662 -1.18160277 -1066.18453466 -0.00000011
-0.00000625 0.19D-04 0.69D-06 6 5 78047.00
23 1.72660866 -1.18160283 -1066.18453472 -0.00000006
-0.00000625 0.19D-04 0.69D-06 6 5 81590.15
24 1.72662709 -1.18160287 -1066.18453476 -0.00000004
-0.00000625 0.19D-04 0.69D-06 6 5 85134.32
25 1.72663771 -1.18160289 -1066.18453478 -0.00000002
-0.00000625 0.19D-04 0.69D-06 6 5 88700.47
26 1.72664385 -1.18160290 -1066.18453479 -0.00000001
-0.00000625 0.19D-04 0.69D-06 6 5 92262.38
27 1.72664739 -1.18160291 -1066.18453480 -0.00000001
-0.00000625 0.19D-04 0.69D-06 6 5 95815.25
28 1.72664944 -1.18160291 -1066.18453480 0.00000000
-0.00000625 0.19D-04 0.69D-06 6 5 99364.35
29 1.72665062 -1.18160292 -1066.18453481 0.00000000
-0.00000625 0.19D-04 0.69D-06 6 5102910.35
Norm of t1 vector: 0.23266288 S-energy: -0.00005399
T1 diagnostic (old): 0.04922978 T1 diagnostic (new): 0.04870682
Norm of t2 vector: 0.49398774 P-energy: -1.18154892
Alpha-Beta: -0.91901611
Alpha-Alpha: -0.13415374
Beta-Beta: -0.12837908
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
Spin contamination <S**2-Sz**2-Sz> 0.00034024
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