[molpro-user] LMP2 iterations diverge
Berger Raphael
berger at chem.helsinki.fi
Wed Jan 7 12:40:03 GMT 2009
Dear Readers,
when doing an DF-SCS-LMP2 without frozen core I get an oszillation
in the MP2-iterations. Has anyone ever had such a problem? What could be
the reasons? The respective LCCSD though works fine.
I use Molpro 2008.1/mpp/Linux
The core of the input is:
dkroll=1
dkho=2
hf
{df-lmp2,SCSGRD=1,nocheck,basis=orca;
core,0;
}
optg,coord=bmat
output:
...
ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE VAR
THR CPU DIIS
1 1.12673102 -1.98243928-37975.56786866 -1.98243928
0.13D+00 0.10D-07 107.35 0 0
2 1.12673102 -1.93218156-37975.51761095 0.05025772
0.11D-01 0.10D-07 288.16 1 1
3 1.15342984 0.94598193-37972.63944746 2.87816349
0.95D-02 0.10D-07 521.95 2 2
4 1.16991015 5.13832431-37968.44710508 4.19234238
0.40D-02 0.10D-07 707.81 3 3
5 1.17362728 -1.76885367-37975.35428305 -6.90717797
0.30D-02 0.10D-07 906.51 4 4
6 1.18122994 -2.34268602-37975.92811540 -0.57383235
0.22D-02 0.10D-07 1092.43 5 5
7 1.18734804 -2.57064705-37976.15607643 -0.22796103
0.15D-02 0.10D-07 1280.06 6 6
8 1.19289206 -2.69048394-37976.27591332 -0.11983689
0.86D-03 0.10D-07 1475.46 6 3
9 1.20139148 -2.74447652-37976.32990590 -0.05399258
0.77D-03 0.10D-07 1661.60 6 1
10 1.20332640 -2.81231566-37976.39774504 -0.06783914
0.58D-03 0.10D-07 1853.73 6 2
11 1.21583574 -2.47131728-37976.05674666 0.34099838
0.37D-03 0.10D-07 2040.31 6 5
12 1.21672555 -2.88894923-37976.47437862 -0.41763195
0.28D-03 0.10D-07 2235.01 6 4
13 1.22199935 -2.91250683-37976.49793622 -0.02355760
0.24D-03 0.10D-07 2415.74 6 1
14 1.22452040 -2.94365243-37976.52908182 -0.03114560
0.30D-03 0.10D-07 2597.14 6 5
15 1.24270410 -2.73318501-37976.31861440 0.21046742
0.19D-03 0.10D-07 2812.98 6 1
16 1.23361051 -2.94638528-37976.53181466 -0.21320027
0.26D-03 0.10D-07 3006.10 6 6
17 1.22658937 -2.81696101-37976.40239040 0.12942427
0.30D-03 0.10D-07 3189.78 6 1
18 1.23191626 -2.72487189-37976.31030127 0.09208912
0.23D-03 0.10D-07 3369.24 6 6
19 1.22957285 -2.88881582-37976.47424521 -0.16394393
0.29D-03 0.10D-07 3560.95 6 1
20 1.22804701 -2.74161262-37976.32704200 0.14720321
0.36D-03 0.10D-07 3749.14 6 6
21 1.22888446 -2.65716648-37976.24259587 0.08444613
0.27D-03 0.10D-07 3937.86 6 1
22 1.22814809 -2.84831320-37976.43374259 -0.19114672
0.34D-03 0.10D-07 4123.07 6 6
23 1.22726114 -2.65671646-37976.24214584 0.19159674
0.36D-03 0.10D-07 4361.16 6 1
24 1.22745817 -2.67074547-37976.25617485 -0.01402901
0.29D-03 0.10D-07 4546.24 6 6
25 1.22696935 -2.82795429-37976.41338367 -0.15720882
0.37D-03 0.10D-07 4746.12 6 1
26 1.22642491 -2.59342478-37976.17885417 0.23452950
0.33D-03 0.10D-07 4921.15 6 6
27 1.22689945 -2.73611771-37976.32154709 -0.14269293
0.30D-03 0.10D-07 5102.49 6 1
28 1.22632077 -2.82063065-37976.40606004 -0.08451294
0.40D-03 0.10D-07 5310.02 6 6
29 1.22591992 -2.55171427-37976.13714366 0.26891638
0.30D-03 0.10D-07 5506.28 6 1
30 1.22663487 -2.80098778-37976.38641716 -0.24927351
0.30D-03 0.10D-07 5686.77 6 6
31 1.22606245 -2.81816535-37976.40359473 -0.01717757
0.42D-03 0.10D-07 5881.40 6 1
32 1.22575100 -2.52658462-37976.11201400 0.29158073
0.28D-03 0.10D-07 6085.76 6 6
33 1.22642174 -2.84640895-37976.43183833 -0.31982433
0.30D-03 0.10D-07 6271.33 6 1
34 1.22596017 -2.81790719-37976.40333658 0.02850175
0.42D-03 0.10D-07 6441.98 6 6
35 1.22577398 -2.51434840-37976.09977778 0.30355880
0.26D-03 0.10D-07 6619.79 6 1
36 1.22622942 -2.87491185-37976.46034123 -0.36056345
0.30D-03 0.10D-07 6817.50 6 6
37 1.22587830 -2.81887752-37976.40430690 0.05603433
0.43D-03 0.10D-07 7024.04 6 1
38 1.22585348 -2.51207247-37976.09750186 0.30680505
0.25D-03 0.10D-07 7233.88 6 6
39 1.22605629 -2.89276650-37976.47819588 -0.38069403
0.31D-03 0.10D-07 7429.26 6 1
40 1.22576352 -2.82085857-37976.40628795 0.07190793
0.42D-03 0.10D-07 7621.41 6 6
41 1.22589531 -2.51698775-37976.10241714 0.30387082
0.25D-03 0.10D-07 7813.52 6 1
42 1.22589804 -2.90485218-37976.49028157 -0.38786443
0.31D-03 0.10D-07 8000.12 6 6
43 1.22562349 -2.82359703-37976.40902642 0.08125515
0.42D-03 0.10D-07 8202.42 6 1
44 1.22586912 -2.52674094-37976.11217033 0.29685609
0.25D-03 0.10D-07 8405.33 6 6
45 1.22574947 -2.91362992-37976.49905930 -0.38688898
0.31D-03 0.10D-07 8609.06 6 1
46 1.22549385 -2.82654230-37976.41197168 0.08708762
0.41D-03 0.10D-07 8786.55 6 6
47 1.22579977 -2.53971967-37976.12514906 0.28682262
0.25D-03 0.10D-07 9008.94 6 1
48 1.22560734 -2.91944764-37976.50487703 -0.37972797
0.31D-03 0.10D-07 9189.71 6 6
49 1.22539779 -2.82924329-37976.41467267 0.09020435
0.41D-03 0.10D-07 9365.69 6 1
50 1.22572480 -2.55508474-37976.14051412 0.27415855
0.25D-03 0.10D-07 9543.96 6 6
MAX NUMBER OF ITERATIONS REACHED
? Error
...
Best regards
R. Berger
----------------------------------------------
Dr. Raphael J. F. Berger
Anorganische Chemie und Strukturchemie
Universitaet Bielefeld
Fakultaet fuer Chemie
Universitaetsstr. 25
D-33615 Bielefeld
Germany
Tel.: ++49-521-106 2143 Labor
++49-521-106 6164 Buero
Email: raphael.berger at uni-bielefeld.de (off.)
berger at chem.helsinki.fi (priv.)
----------------------------------------------
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