[molpro-user] Oscillations in CC equations
Ralf Tonner
Tonner at chemie.uni-marburg.de
Mon Jun 18 13:19:08 BST 2007
Dear Molpro-Users,
I am using Molpro2006.1 (Patch level 0) on an Opteron-Cluster running under
Linux (Debian) and experience problems with a CCSD(T) calculation.
After successfull HF- and MP2-step the CC equations show oscillative behaviour
and therefore do not converge.
Is there a way to get rid of these oscillations or does this point to another problem with the calculation?
Any advice is very welcome.
Thank you in advance
Ralf.
--
Ralf Tonner
Philipps Universität Marburg
Fachbereich Chemie
AK Frenking
Hans-Meerwein-Straße
35032 Marburg
Germany
Tel.: +49-6421/28-27030
Tonner at chemie.uni-marburg.de
------------------------------------------------------------------
INPUT:
memory,800,m
geomtyp=xyz
geometry={
16
Ni -0.25384642 0.76651643 1.26150525
C -0.18413233 0.40166558 -0.49428004
O -0.08857695 0.20339858 -1.63655314
C 1.28690832 0.30641953 2.05843412
O 2.31725185 0.05098406 2.53426443
C -1.72337098 -0.42604528 2.05880735
P -1.69555189 -0.42539188 3.74582260
H -0.47510329 -0.95359585 4.26597272
H -2.68259480 -1.20661814 4.45786842
H -1.76140611 0.79761203 4.52291638
P -3.17193118 -0.30055559 1.20269108
H -3.03920016 -0.73727062 -0.15031654
H -3.82568807 0.97241745 0.96595381
H -4.31301703 -1.06833006 1.65001920
C -0.65752128 2.49386056 1.56266147
O -0.86140466 3.62782720 1.72538688
}
basis={[...]}
hf;
ccsd(t);
-----------------------------------------
OUTPUT:
[...]
Final occupancy: 56
!RHF STATE 1.1 ENERGY -2567.804612994320
Nuclear energy 993.07624513
One-electron energy -5540.25748214
Two-electron energy 1979.37662401
Virial quotient -1.00047711
!RHF STATE 1.1 DIPOLE MOMENT -2.21771522 -0.88811812 1.24648844
Dipole moment /Debye -5.63650066 -2.25722325 3.16805008
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 19 9.59 500 610 700 900 950 970 1000 1100 1400 1410
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V
1200 1210 1080 1600 129 960 1650 1700 1800
H0 H01 AOSYM SMH P2S ABASIS MOLCAS OPER GRID
2 6 12.78 700 1000 1800 1801 2100 2101
GEOM BASIS GRID GRID RKS RHF
PROGRAMS * TOTAL HF KS INT
CPU TIMES * 1130.45 597.52 352.67 179.98
REAL TIME * 2044.67 SEC
DISK USED * 34.11 GB
GA USED * 78.04 MB (max) 2.89 MB (current)
**********************************************************************************************************************************
1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 2.24D-06
CCSD(T) terms to be evaluated (factor= 1.000)
Number of core orbitals: 26 ( 26 )
Number of closed-shell orbitals: 30 ( 30 )
Number of external orbitals: 393 ( 393 )
Setting scratch file implementation to df
Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
Number of N-1 electron functions: 30
Number of N-2 electron functions: 465
Number of singly external CSFs: 11790
Number of doubly external CSFs: 69507945
Total number of CSFs: 69519736
Length of J-op integral file: 0.00 MB
Length of K-op integral file: 13.87 MB
Length of 3-ext integral record: 0.00 MB
-10000: WARNING:armci_set_mem_offset: offset changed 0 to 29655040
-10002: WARNING:armci_set_mem_offset: offset changed 0 to 29638656
-10006: WARNING:armci_set_mem_offset: offset changed 0 to 29638656
-10004: WARNING:armci_set_mem_offset: offset changed 0 to 29638656
-10003: WARNING:armci_set_mem_offset: offset changed 0 to 29638656
-10007: WARNING:armci_set_mem_offset: offset changed 0 to 29638656
For full I/O caching in triples, increase memory by********* words to2133.0 Mword
Multipassing necessary in transformation. To avoid, increase memory by 758299127 words
NPASS IN TRSOR3 2
Integral transformation finished. Total CPU:2514.04 sec, npass= 3 Memory used: 788.04 MW
Reference energy: -2567.80461299
MP2 singlet pair energy: -1.36180661
MP2 triplet pair energy: -1.08827428
MP2 correlation energy: -2.45008089
MP2 total energy: -2570.25469389
SCS-MP2 correlation energy: -2.31131637 (PS= 1.200000 PT= 0.333333)
SCS-MP2 total energy: -2570.11592937
ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
1 1.77204044 -1.94605584 -2569.75066883 0.50402505 -0.53487635 0.20D+00 0.21D+00 0 0 4083.62
2 1.93256951 -2.35908415 -2570.16369714 -0.41302831 -0.53850691 0.33D+00 0.19D+00 0 0 5628.79
3 1.88462152 -2.03066649 -2569.83527948 0.32841766 -0.53324298 0.39D+00 0.15D+00 0 0 7178.40
4 1.93241434 -2.33147889 -2570.13609188 -0.30081240 -0.52199288 0.41D+00 0.13D+00 0 0 8727.65
5 1.88679062 -2.05405839 -2569.85867139 0.27742049 -0.49954417 0.39D+00 0.13D+00 0 0 10260.40
6 1.91770107 -2.32213451 -2570.12674751 -0.26807612 -0.46133074 0.37D+00 0.11D+00 0 0 11796.88
7 1.88619330 -2.06361580 -2569.86822879 0.25851871 -0.44853256 0.36D+00 0.11D+00 0 0 13356.50
8 1.91217173 -2.31998783 -2570.12460083 -0.25637204 -0.43037144 0.35D+00 0.11D+00 0 0 14898.12
9 1.88843206 -2.06668468 -2569.87129767 0.25330315 -0.42674401 0.34D+00 0.11D+00 0 0 16436.74
10 1.91166660 -2.31992300 -2570.12453599 -0.25323832 -0.42181670 0.34D+00 0.10D+00 0 0 17973.16
11 1.89081948 -2.06720497 -2569.87181796 0.25271803 -0.42187539 0.34D+00 0.10D+00 0 0 19503.61
12 1.91260374 -2.32025413 -2570.12486713 -0.25304916 -0.42207812 0.34D+00 0.11D+00 0 0 21035.84
13 1.89232704 -2.06699631 -2569.87160931 0.25325782 -0.42292876 0.34D+00 0.11D+00 0 0 22559.78
14 1.91350035 -2.32050999 -2570.12512298 -0.25351368 -0.42419546 0.34D+00 0.11D+00 0 0 24087.59
15 1.89301875 -2.06674045 -2569.87135345 0.25376954 -0.42483702 0.34D+00 0.11D+00 0 0 25616.42
16 1.91400930 -2.32063134 -2570.12524434 -0.25389089 -0.42576575 0.34D+00 0.11D+00 0 0 27151.49
17 1.89324587 -2.06659777 -2569.87121076 0.25403357 -0.42606864 0.34D+00 0.11D+00 0 0 28679.58
18 1.91421449 -2.32066834 -2570.12528133 -0.25407057 -0.42649639 0.34D+00 0.11D+00 0 0 30203.60
19 1.89328602 -2.06654735 -2569.87116034 0.25412099 -0.42658830 0.34D+00 0.11D+00 0 0 31728.84
20 1.91426819 -2.32067114 -2570.12528413 -0.25412379 -0.42671153 0.34D+00 0.11D+00 0 0 33257.68
21 1.89327898 -2.06654027 -2569.87115327 0.25413086 -0.42671822 0.34D+00 0.11D+00 0 0 34795.40
22 1.91427048 -2.32066625 -2570.12527925 -0.25412598 -0.42672176 0.34D+00 0.11D+00 0 0 36320.14
23 1.89327224 -2.06654538 -2569.87115838 0.25412087 -0.42670948 0.34D+00 0.11D+00 0 0 37837.94
24 1.91426458 -2.32066264 -2570.12527563 -0.25411726 -0.42668845 0.34D+00 0.11D+00 0 0 39370.54
25 1.89327290 -2.06655032 -2569.87116331 0.25411232 -0.42667947 0.34D+00 0.11D+00 0 0 40900.25
26 1.91426204 -2.32066136 -2570.12527435 -0.25411104 -0.42666484 0.34D+00 0.11D+00 0 0 42424.96
27 1.89327726 -2.06655266 -2569.87116565 0.25410870 -0.42666173 0.34D+00 0.11D+00 0 0 43960.19
28 1.91426277 -2.32066137 -2570.12527436 -0.25410871 -0.42665638 0.34D+00 0.11D+00 0 0 45489.30
29 1.89328179 -2.06655320 -2569.87116620 0.25410816 -0.42665652 0.34D+00 0.11D+00 0 0 47012.66
30 1.91426466 -2.32066176 -2570.12527476 -0.25410856 -0.42665622 0.34D+00 0.11D+00 0 0 48542.79
31 1.89328508 -2.06655304 -2569.87116604 0.25410872 -0.42665729 0.34D+00 0.11D+00 0 0 50076.30
32 1.91426638 -2.32066211 -2570.12527510 -0.25410906 -0.42665852 0.34D+00 0.11D+00 0 0 51619.92
33 1.89328708 -2.06655277 -2569.87116577 0.25410934 -0.42665945 0.34D+00 0.11D+00 0 0 53140.57
34 1.91426753 -2.32066232 -2570.12527531 -0.25410955 -0.42666059 0.34D+00 0.11D+00 0 0 54681.26
35 1.89328818 -2.06655259 -2569.87116558 0.25410973 -0.42666116 0.34D+00 0.11D+00 0 0 56210.33
36 1.91426820 -2.32066242 -2570.12527542 -0.25410984 -0.42666185 0.34D+00 0.11D+00 0 0 57731.10
37 1.89328877 -2.06655249 -2569.87116549 0.25410993 -0.42666213 0.34D+00 0.11D+00 0 0 59254.48
38 1.91426856 -2.32066247 -2570.12527546 -0.25410997 -0.42666246 0.34D+00 0.11D+00 0 0 60787.01
39 1.89328910 -2.06655246 -2569.87116545 0.25411001 -0.42666259 0.34D+00 0.11D+00 0 0 62313.06
Norm of t1 vector: 0.23394838 S-energy: 0.00003517 T1 diagnostic: 0.04415393
D1 diagnostic: 0.16324488
Norm of t2 vector: 0.65934072 P-energy: -2.06658763
?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
?ERROR: NO CONVERGENCE. TRIPLES WILL NOT BE DONE. THIS CAN BE AVOIDED USING THE NOCHECK OPTION.
RESULTS
=======
CCSD singlet pair energy -1.326800872878
CCSD triplet pair energy -0.739786753905
Reference energy -2567.804612994315
Correlation energy -2.066552457636
!CCSD STATE 1.1 ENERGY -2569.871165451951
Program statistics:
Available memory in ccsd: 799997200
Min. memory needed in ccsd: 157814551
Max. memory used in ccsd: 223597096
Max. memory used in cckext: 190149716 (39 integral passes)
? Error
? No convergence. This error exit can be avoided using the NOCHECK option
? The problem occurs in ccsd
GA ERROR fehler on processor 0
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