[molpro-user] Spin-orbit coupling calculation problem

[Kirk Peterson]

Dear Attila,

This error is very odd - which version of Molpro are you using?   The input looks ok, except that I would strongly recommend putting the "state,2" directive directly after the "wf" directive.

best regards,

-Kirk


On May 27, 2014, at 11:37 AM, Attila Bende <attlbende at gmail.com> wrote:

> 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, attlbende at yahoo.co.uk
> Web: http://www.itim-cj.ro/~bende/index.html
>          http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************
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