[molpro-user] RCCSD(T) convergence problems
Tatiana Korona
tania at tiger.chem.uw.edu.pl
Tue May 6 16:56:07 BST 2008
Instead of nocheck try check=0. This should solve 1st problem, i.e. force
CCSD(T) calculation for unconverged CCSD, but I personally would be
rather afraid of using such results.
Tatiana
On Tue, 6 May 2008, Breno Galv?o wrote:
> I am having convergence problems for some geometries in RCCSD(T) calculation
> and the triples are not given.
>
> as the manual says: *"If the CCSD is not converged, an error exit will occur
> if triples are requested. This can be
> avoided using the NOCHECK option:"*
>
> But it is not working for me...
> the commands:
> ###############################################
> hf;wf,21,2,3;occ,9,3;core,3,0;
> rccsd(t),nocheck;occ,9,3;core,3,0;wf,21,2,3;maxit,50;
> ###############################################
>
> gives the output:
>
>
> ################################################################################
> 1PROGRAM * CCSD (Restricted open-shell coupled cluster) Authors: C.
> Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 3 ( 3 0 )
> Number of closed-shell orbitals: 6 ( 4 2 )
> Number of active orbitals: 3 ( 2 1 )
> Number of external orbitals: 57 ( 39 18 )
>
> Number of N-1 electron functions: 15
> Number of N-2 electron functions: 105
> Number of singly external CSFs: 505
> Number of doubly external CSFs: 145367
> Total number of CSFs: 145872
>
> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state
> 1.2)
>
> Reference energy: -162.87679529
>
> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE
> DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.19533260 -0.43425695 -163.31105224 -0.43425695
> -0.06671281 0.31E-01 0.29E-01 0 0 2.96
> 2 1.24334978 -0.48081842 -163.35761371 -0.04656147
> -0.01839891 0.35E-02 0.13E-01 0 0 5.37
> 3 1.26242088 -0.46677986 -163.34357514 0.01403857
> -0.00908387 0.82E-02 0.49E-02 1 1 7.78
> 4 1.27634069 -0.47389265 -163.35068794 -0.00711280
> -0.00141058 0.92E-03 0.19E-02 2 2 10.20
> 5 1.30280749 -0.47615772 -163.35295301 -0.00226507
> -0.00135016 0.61E-03 0.27E-02 3 3 12.64
> 6 1.32923488 -0.47712327 -163.35391856 -0.00096555
> -0.00152653 0.46E-03 0.37E-02 4 4 15.09
> 7 1.28040848 -0.47752562 -163.35432091 -0.00040235
> -0.00067791 0.56E-03 0.78E-03 5 5 17.55
> 8 1.28640924 -0.47865504 -163.35545033 -0.00112941
> -0.00022323 0.28E-03 0.94E-04 6 6 20.01
> 9 1.30067887 -0.47928270 -163.35607799 -0.00062766
> -0.00009588 0.10E-03 0.36E-04 6 3 22.47
> 10 1.31307219 -0.48007126 -163.35686655 -0.00078856
> -0.00004564 0.49E-04 0.20E-04 6 1 24.92
> 11 1.32156402 -0.48025969 -163.35705498 -0.00018843
> -0.00001376 0.14E-04 0.53E-05 6 2 27.37
> 12 1.32521302 -0.48043960 -163.35723489 -0.00017991
> -0.00000697 0.91E-05 0.29E-05 6 5 29.83
> 13 1.32668883 -0.48049301 -163.35728830 -0.00005341
> -0.00000422 0.60E-05 0.16E-05 6 2 32.29
> 14 1.32809397 -0.48052117 -163.35731646 -0.00002816
> -0.00000224 0.33E-05 0.99E-06 6 3 34.75
> 15 1.32805257 -0.48049304 -163.35728833 0.00002813
> -0.00000118 0.20E-05 0.31E-06 6 4 37.21
> 16 1.32876925 -0.48048608 -163.35728137 0.00000696
> -0.00000073 0.11E-05 0.26E-06 6 5 39.67
> 17 1.32910751 -0.48046022 -163.35725551 0.00002586
> -0.00000057 0.52E-06 0.79E-06 6 6 42.12
> 18 1.32932032 -0.48046524 -163.35726053 -0.00000502
> -0.00000056 0.41E-06 0.10E-05 6 1 44.58
> 19 1.32934348 -0.48046694 -163.35726223 -0.00000170
> -0.00000055 0.43E-06 0.97E-06 6 2 47.03
> 20 1.32936265 -0.48046744 -163.35726273 -0.00000050
> -0.00000055 0.42E-06 0.10E-05 6 2 49.49
> 21 1.32934845 -0.48046706 -163.35726235 0.00000039
> -0.00000055 0.42E-06 0.98E-06 6 2 51.94
> 22 1.32935805 -0.48046732 -163.35726261 -0.00000026
> -0.00000055 0.42E-06 0.10E-05 6 2 54.41
> 23 1.32935170 -0.48046715 -163.35726244 0.00000017
> -0.00000055 0.42E-06 0.99E-06 6 2 56.86
> 24 1.32935598 -0.48046726 -163.35726255 -0.00000012
> -0.00000055 0.42E-06 0.99E-06 6 2 59.33
> 25 1.32935312 -0.48046719 -163.35726248 0.00000008
> -0.00000055 0.42E-06 0.99E-06 6 2 61.78
> 26 1.32935505 -0.48046724 -163.35726253 -0.00000005
> -0.00000055 0.42E-06 0.99E-06 6 2 64.23
> 27 1.32935376 -0.48046720 -163.35726249 0.00000004
> -0.00000055 0.42E-06 0.99E-06 6 2 66.68
> 28 1.32935463 -0.48046723 -163.35726252 -0.00000002
> -0.00000055 0.42E-06 0.99E-06 6 2 69.14
> 29 1.32935405 -0.48046721 -163.35726250 0.00000002
> -0.00000055 0.42E-06 0.99E-06 6 2 71.60
> 30 1.32935443 -0.48046722 -163.35726251 -0.00000001
> -0.00000055 0.42E-06 0.99E-06 6 2 74.06
> 31 1.32935417 -0.48046721 -163.35726250 0.00000001
> -0.00000055 0.42E-06 0.99E-06 6 2 76.52
> 32 1.32935435 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 78.99
> 33 1.32935423 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 81.44
> 34 1.32935431 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 83.89
> 35 1.32935426 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 86.35
> 36 1.32935429 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 88.80
> 37 1.32935427 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 91.26
> 38 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 93.72
> 39 1.32935427 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 96.18
> 40 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 98.64
> 41 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 101.10
> 42 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 103.55
> 43 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 106.00
> 44 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 108.45
> 45 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 110.91
> 46 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 113.37
> 47 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 115.83
> 48 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 118.29
> 49 1.32935428 -0.48046722 -163.35726251 0.00000000
> -0.00000055 0.42E-06 0.99E-06 6 2 120.75
>
> Norm of t1 vector: 0.10427040 S-energy: -0.01126801 T1
> diagnostic: 0.06591358
> Norm of t2 vector: 0.22508388 P-energy: -0.46919921
>
> ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
>
> Spin contamination <S**2-Sz**2-Sz> 0.00000000
>
>
> RESULTS
> =======
>
> Reference energy -162.876795289769
> Correlation energy -0.480467217250
> !RHF-RCCSD ENERGY -163.357262507018
>
> Program statistics:
>
> Available memory in ccsd: 47586046
> Min. memory needed in ccsd: 484006
> Max. memory used in ccsd: 655158
> Max. memory used in cckext: 629290 (49 integral passes)
> Max. memory used in cckint: 611316 ( 1 integral passes)
> #############################################################################################
>
>
>
> Another thing that I still don't understand is why it puts 6 orbitals in
> closed, If I use the closed card in rccsd(t), an strange error appears.
>
>
> Any hint is welcome
> thanks
>
>
>
>
> --
> Breno Rodrigues Lamaghere Galv?o
>
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)
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