[molpro-user] Spin-orbit coupling calculation problem

[Alexander Mitrushchenkov]

Dear Attila,

I reproduced the problem. This is definitely a bug; I'll make a report 
and try to fix it quickly, will let you know.

Best,

Alexander


Le 27/05/2014 20:37, Attila Bende a écrit :
> Dear Molpro Users,
>
> I would appreciate if somebody could help me in what I'm doing wrong:
> I try to calculate the spin-orbit coupling between singlet and triplet 
> states at an intersystem-crossing point.
> Here is my input file:
>
> Memory,700,m;
>
> geomtyp=xyz
> SYMMETRY,NOSYM
> ORIENT,MASS
> ANGSTROM
> geometry={
>  O          1.1727313361       -0.0000060445 2.2599820426
>  C          0.1070479128       -0.0000000272 1.7139330822
>  C         -1.1675952476        0.0000036053 2.5308068904
>  H         -1.7677152159        0.8765733429 2.3120433520
>  H         -0.9042536227        0.0000005087 3.5773945099
>  H         -1.7677222679       -0.8765604729 2.3120401966
>  C          0.0164828379        0.0000016090 0.2524869381
>  C         -1.2224363908       -0.0000003595 -0.4647798164
>  C         -1.2556771576       -0.0000026876 -1.9004655122
>  C         -0.0604785123       -0.0000020186 -2.6388662855
>  C          1.1731820005        0.0000020289 -1.9468770443
>  C          1.2342473202        0.0000046403 -0.5263453059
>  H         -2.1524242222        0.0000003221 0.0658384724
>  H         -2.2054435134       -0.0000055948 -2.3972671705
>  H         -0.0792923731       -0.0000042293 -3.7100063860
>  H          2.0911498635        0.0000038609 -2.5024525492
>  H          2.1749671845        0.0000072894 -0.0190116124
> }
> basis=def2-tzvp
> {hf;wf,64,1,0}
> {multi;occ,35;closed,27;wf,64,1,0;state,2;wf,64,1,2;state,2;rotate,35.1,37.1,0;rotate,27.1,28.1,0;maxiter,25}
> {ci;wf,64,1,0;save,3010.1;state,2;noexc}
> {ci;wf,64,1,2;save,3012.1;state,2;noexc}
> lsint
> {ci;hlsmat,ls,3010.1,3012.1}
>
> and I got the following error message:
>
> 1PROGRAM * CI (Multireference internally contracted CI)     Authors: 
> H.-J. Werner, P.J. Knowles, 1987
>
>
>    ******************************
>    *** Spin-orbit calculation ***
>    ******************************
>
>
>    Spin-orbit matrix elements
>    ==========================
>
>
>  Preparing effective Fock matrices
>  Total X Y Z Fock matrices evaluated:     3    3    3
>
>  Wavefunction restored from record  3010.1  Symmetry=1  S= 0.0  NSTATE=2
>  ====>>> Error: both KET and BRA geometries differ from current: not 
> allowed
>
>  GLOBAL ERROR fehler on processor   0
>
>
> Thank you very much in advance for your help.
> All the best
> Attila
>
>
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
> Str. Donath nr.65-103, C.P.700
> Cluj-Napoca, R-400293, Romania
> Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
> e-mail: bende at itim-cj.ro <mailto:bende at itim-cj.ro>, 
> attlbende at yahoo.co.uk <mailto:attlbende at yahoo.co.uk>
> Web: http://www.itim-cj.ro/~bende/index.html 
> <http://www.itim-cj.ro/%7Ebende/index.html>
> http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************
>
>
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-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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