[molpro-user] I need the help in UCCSD(T) converge failure.

[cw zhou]

Dear all,
I have the problem of the converge failure in UCCSD(T) when using Molpro to
calculate the single point energy, I have attached the input and output
files, will you please help me to fix it? Thank you so much! Or i can show
the error parts as follows:
----------------------------------------------------------------------------
in put parameter:
 basis=6-31G*
 rhf;occ,35,7; closed, 35,6;wf,83,2,1
 basis=6-311G**
 rhf;start,2100.2
 uccsd(t)
 ----------------------------------------------------------------------------out
put error:
 ----------------------------------------------------------------------------
 Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.2)
 Reference energy:                   -532.30235055
 ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS
TIME 1 1.61195173 -1.73182281 -534.03417335 -1.73182281 -0.07287962 0.53D-01
0.15D-01 0 0 3062.65 2 1.68195323 -1.79220325 -534.09455379 -0.06038044
-0.01842482 0.10D-01 0.74D-02 0 0 6005.00 3 1.73720225 -1.79380215
-534.09615269 -0.00159890 -0.01269131 0.25D-01 0.36D-02 1 1 8882.75 4
1.74936296 -1.80150469 -534.10385524 -0.00770254 -0.00345213 0.60D-02
0.60D-03 2 2 11774.91 5 1.81152809 -1.80804067 -534.11039122 -0.00653598
-0.00315197 0.61D-02 0.78D-03 3 3 14692.16 6 1.88503935 -1.81178521
-534.11413576 -0.00374454 -0.00324563 0.87D-02 0.41D-03 4 4 17611.24 7
1.85384549 -1.81153750 -534.11388804 0.00024772 -0.00296057 0.73D-02
0.44D-03 5 5 20539.96 8 1.83439705 -1.81300422 -534.11535477 -0.00146673
-0.00220738 0.51D-02 0.40D-03 6 6 23482.55 9 1.85405345 -1.81537618
-534.11772673 -0.00237196 -0.00149209 0.28D-02 0.29D-03 6 1 26423.76 10
1.95892378 -1.81987512 -534.12222567 -0.00449894 -0.00092289 0.15D-02
0.23D-03 6 3 29354.48 11 2.11076168 -1.82439648 -534.12674703 -0.00452136
-0.00053304 0.63D-03 0.17D-03 6 4 32245.01 12 2.20121549 -1.82555904
-534.12790958 -0.00116256 -0.00036151 0.35D-03 0.15D-03 6 2 35160.93 13
2.26396634 -1.82615436 -534.12850490 -0.00059532 -0.00023924 0.29D-03
0.10D-03 6 4 38051.29 14 2.33837186 -1.82681419 -534.12916474 -0.00065983
-0.00011993 0.15D-03 0.42D-04 6 1 40950.60 15 2.38512527 -1.82725039
-534.12960094 -0.00043620 -0.00007441 0.94D-04 0.24D-04 6 3 43862.87 16
2.43029190 -1.82765349 -534.13000404 -0.00040310 -0.00004492 0.52D-04
0.16D-04 6 2 46772.32 17 2.44876353 -1.82781471 -534.13016525 -0.00016121
-0.00002726 0.33D-04 0.98D-05 6 6 49694.77 18 2.47732177 -1.82819812
-534.13054866 -0.00038341 -0.00001612 0.20D-04 0.52D-05 6 1 52580.99 19
2.49004481 -1.82835552 -534.13070606 -0.00015740 -0.00001084 0.13D-04
0.41D-05 6 5 55526.91 20 2.50164782 -1.82846386 -534.13081440 -0.00010834
-0.00000765 0.99D-05 0.26D-05 6 4 58414.69 21 2.51043092 -1.82858326
-534.13093380 -0.00011940 -0.00000545 0.86D-05 0.16D-05 6 6 61321.42 22
2.51374168 -1.82860028 -534.13095082 -0.00001702 -0.00000516 0.90D-05
0.15D-05 6 1 64236.78 23 2.51566907 -1.82860958 -534.13096013 -0.00000931
-0.00000542 0.11D-04 0.14D-05 6 4 67162.91 24 2.51494657 -1.82862637
-534.13097691 -0.00001679 -0.00000491 0.87D-05 0.14D-05 6 6 70075.07 25
2.51968844 -1.82870819 -534.13105873 -0.00008182 -0.00000343 0.42D-05
0.13D-05 6 5 73004.63 26 2.52845538 -1.82881742 -534.13116797 -0.00010924
-0.00000187 0.20D-05 0.76D-06 6 3 75926.59 27 2.52935793 -1.82885586
-534.13120640 -0.00003843 -0.00000078 0.84D-06 0.29D-06 6 2 78873.86 28
2.53104366 -1.82886172 -534.13121227 -0.00000586 -0.00000055 0.48D-06
0.23D-06 6 3 81769.43 29 2.53098482 -1.82886734 -534.13121788 -0.00000562
-0.00000033 0.32D-06 0.11D-06 6 4 84670.98 Norm of t1 vector: 0.70652678
S-energy: -0.04046689 T1 diagnostic: 0.07563985
 Norm of t2 vector:      0.82445805      P-energy:    -1.78840044
                                         Alpha-Beta:  -1.36626002
                                         Alpha-Alpha: -0.21295090
                                         Beta-Beta:   -0.20918953
 ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
 Spin contamination <S**2-Sz**2-Sz>     0.03110801
 －－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－－
 Will you please tell me how to overcome this problem?
Thank you so much!

sincerely,
Chongwen
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