[molpro-user] RCCSD(T) convergence problems
Breno Galvão
brenogalvao at gmail.com
Tue May 6 10:40:22 BST 2008
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 Galvão
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