[molpro-user] Oscillations in CC equations
Tatiana Korona
tania at tiger.chem.uw.edu.pl
Mon Jun 18 13:48:06 BST 2007
Try to tighten thresholds for integrals e.g.
gthresh,twoint=1.e-12
Best wishes,
Tatiana
Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND
`The man who makes no mistakes does not usually make anything.'
Edward John Phelps (1822-1900)
On Mon, 18 Jun 2007, Ralf Tonner wrote:
> 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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