[molpro-user] MCSCF Energy Varies When Printing CI Coefficient from natorb
Mingyang Chen
mchen10 at crimson.ua.edu
Wed Aug 31 21:21:51 BST 2011
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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