[molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb
Mingyang Chen
mchen10 at crimson.ua.edu
Wed Aug 31 23:14:20 BST 2011
Dear Toru
thanks a lot
mingyang
On Wed, Aug 31, 2011 at 4:42 PM, Toru Shiozaki
<shiozaki at theochem.uni-stuttgart.de> wrote:
> Dear Mingyang,
>
> this is a known problem, reported in the bug list some time ago (but 2990), and we are sorry that you've hit it.
>
> Molpro's MCSCF performs one additional internal CI when you request to print CI coefficients.
> But this additional internal CI sometimes converges to a wrong state.
>
> For the time being, perhaps you could try to use a larger pspace threshold; for instance
>
>>> {multi;occ,9,3,3,2,6,3,3,1;closed,3,2,2,0,3,1,1,0;pspace,1.0;wf,51,8,7;natorb,ci,print}
>
> I have implemented some codes for this problem in developer's version (but only with config card & CASSCF so far);
> I hope that we could include them it in the next release, but not sure.
>
> Best wishes,
> Toru
>
> On Aug 31, 2011, at 10:21 PM, Mingyang Chen wrote:
>
>> Dear everyone,
>>
>> I tried to print out the CI coefficients when doing some MCSCF
>> calculations for Ir3 (linear, DeltaU in Dinfh -> Au or B1u in D2h) .
>> The B1u and Au states are degenerate, with the same total energy. The
>> B1u state calculation gives the same energy from MCSCF and "ci,natorb"
>> and the CI coefficient looks reasonable, but the Au state calculation
>> gives a much higher total energy in the natorb section than in the
>> MCSCF. Is there something wrong in my Au state calculation?
>>
>> thanks
>> Mingyang
>>
>>
>> Input for Au (in D2h symm) state:
>>
>> ***
>> ! geometry setting ...
>> ! basis set setting ...
>> {hf;wf,51,8,7} ! Au ! {hf;wf,51,5,7} for B1u
>> {multi;occ,9,3,3,2,6,3,3,1;closed,3,2,2,0,3,1,1,0;wf,51,8,7;natorb,ci,print}
>> ! {multi;occ,9,3,3,2,6,3,3,1;closed,3,2,2,0,3,1,1,0;wf,51,5,7;natorb,ci,print}
>> for B1u
>> ---
>>
>>
>> Output (Au) gives:
>>
>> ...
>> Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy)
>> 0.10E-02 (step length)
>>
>> Number of orbital rotations: 1092 ( 35 Core/Active 435
>> Core/Virtual 0 Active/Active 622 Active/Virtual)
>> Total number of variables: 99650
>>
>>
>> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE
>> GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
>>
>> 1 57 64 0 -310.91677097 -310.92038127 -0.00361030
>> 0.10411834 0.00000006 0.00361763 0.61D-01 85.67
>> 2 36 67 0 -310.92039193 -310.92040002 -0.00000809
>> 0.00324527 0.00000000 0.00437243 0.38D-02 177.26
>> 3 36 67 0 -310.92040193 -310.92040476 -0.00000283
>> 0.00124437 0.00000000 0.00312089 0.20D-02 268.79
>> 4 36 67 0 -310.92040576 -310.92040693 -0.00000117
>> 0.00089611 0.00000000 0.00636783 0.12D-02 360.15
>> 5 32 67 0 -310.92933929 -310.93280459 -0.00346531
>> 0.10885064 0.00000000 0.02473198 0.60D-01 451.34
>> 6 26 61 0 -310.93283721 -310.93284263 -0.00000542
>> 0.00321968 0.00000002 0.00109470 0.31D-02 534.92
>> 7 25 39 0 -310.93284267 -310.93284268 -0.00000001
>> 0.00017197 0.00000000 0.00036978 0.11D-03 586.03
>>
>> ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.40D-04
>>
>>
>> First order charge density matrix for state 1.8 saved on record
>> 2141.2 (density set 1)
>>
>> Results for state 1.8
>> =====================
>>
>> !MCSCF STATE 1.8 ENERGY -310.932842681318
>> Nuclear energy 153.91119120
>> Kinetic energy 105.80948255
>> One electron energy -850.76803328
>> Two electron energy 385.92399940
>> Virial ratio 3.93861037
>> ...
>>
>> CI vector
>> =========
>>
>> 222aa0 2 2 aa 2a2 2a 2a 2 0.5749872
>> a22aa0 2 2 a2 222 2a 2a a 0.3347404
>> 222a20 2 2 2a 2aa 2a 2a a -0.2453940
>> 2222a0 a a 2a 2a2 2a 2a 2 -0.2267273
>> 222aa0 a 2 2a 2a2 22 2a a -0.1867435
>> 222aa0 2 a 2a 2a2 2a 22 a -0.1867435
>> a22220 2 2 a2 2aa 2a 2a a -0.1371137
>> a222a0 a a 22 222 2a 2a a -0.1367465
>> 222aa0 a 2 2a 222 2a aa 2 -0.1125500
>> 222aa0 2 a 2a 222 aa 2a 2 -0.1125500
>> 22aa20 a 2 2a 2a2 22 2a a -0.1100730
>> 22aa20 2 a 2a 2a2 2a 22 a -0.1100730
>> 22aa20 2 2 aa 2a2 a2 2a 2 -0.1071175
>> 22aa20 2 2 aa 2a2 2a a2 2 0.1071175
>> a222a0 a 2 a2 2a2 22 2a a -0.1054133
>> a222a0 2 a a2 2a2 2a 22 a -0.1054133
>> 22aa20 2 2 aa 2a2 2a 2a 2 0.0846196
>> 222aa0 2 2 aa 2a2 a2 a2 2 0.0787271
>> 22a220 a a 2a 2a2 2a 2a 2 0.0663686
>> a22aa0 2 2 2a 222 2a 2a a 0.0660027
>> a222a0 a 2 a2 222 2a aa 2 -0.0657291
>> a222a0 2 a a2 222 aa 2a 2 -0.0657291
>> a2a220 a 2 a2 2a2 22 2a a 0.0650328
>> a2a220 2 a a2 2a2 2a 22 a 0.0650328
>> a2aa20 2 2 a2 222 2a a2 a 0.0637471
>> a2aa20 2 2 a2 222 a2 2a a -0.0637471
>> a2aa20 2 2 a2 222 2a 2a a 0.0549058
>> 222aa0 a 2 2a 222 a2 aa 2 0.0529908
>> 222aa0 2 a 2a 222 aa a2 2 -0.0529908
>> 22a220 a a 2a 2a2 2a a2 2 0.0508929
>> 22a220 a a 2a 2a2 a2 2a 2 -0.0508929
>> 222a20 2 2 2a 2aa a2 2a a -0.0508158
>> 222a20 2 2 2a 2aa 2a a2 a 0.0508158
>>
>> TOTAL ENERGIES -310.91677189
>>
>>
>>
>>
>>
>>
>> -----------------------------------------------------------------------------------------------------------------------------------------------------------------
>>
>> compared with the B1u output:
>>
>>
>> ...
>>
>>
>> Results for state 1.5
>> =====================
>>
>> !MCSCF STATE 1.5 ENERGY -310.932842682065
>> Nuclear energy 153.91123472
>> Kinetic energy 105.80932742
>> One electron energy -850.76792634
>> Two electron energy 385.92384894
>> Virial ratio 3.93861468
>>
>> ...
>>
>> CI vector
>> =========
>>
>> 222aa0 2 2 22 2aa 2a 2a a 0.6113264
>> 22aaa0 2 2 2a 22a 2a 2a 2 -0.6099084
>> 2aaaa0 a 2 2a 222 22 2a 2 -0.1226944
>> 2aaaa0 2 a 2a 222 2a 22 2 0.1226944
>> 2a2aa0 a 2 22 2a2 22 2a a -0.1198499
>> 2a2aa0 2 a 22 2a2 2a 22 a 0.1198499
>> 2a22a0 2 2 22 2aa a2 2a a 0.1027613
>> 2a22a0 2 2 22 2aa 2a a2 a 0.1027613
>> 2aa2a0 2 2 2a 22a a2 2a 2 0.1013039
>> 2aa2a0 2 2 2a 22a 2a a2 2 0.1013039
>> 222aa0 2 2 22 2aa a2 a2 a -0.0655333
>> 22aaa0 2 2 2a 22a a2 a2 2 0.0654110
>> 222aa0 a a 22 2aa 22 22 a -0.0559471
>> 22aaa0 a a 2a 22a 22 22 2 0.0545224
>> 22a0aa 2 2 2a a22 2a 2a 2 0.0540423
>> 2220aa 2 2 22 aa2 2a 2a a 0.0540154
>> 22aaa2 2 2 2a 02a 2a 2a 2 0.0522067
>> 222aa2 2 2 22 0aa 2a 2a a -0.0519294
>> 22aaaa a 2 2a b2a 22 2a 2 -0.0511957
>> 22aaaa 2 a 2a b2a 2a 22 2 0.0511957
>> 222aaa a 2 22 baa 22 2a a -0.0509685
>> 222aaa 2 a 22 baa 2a 22 a 0.0509685
>> 222aa0 a 2 2a 22a 2a 22 a 0.0502617
>> 222aa0 2 a 2a 22a 22 2a a 0.0502617
>>
>> TOTAL ENERGIES -310.93284268
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