[molpro-user] spin-orbital coupling calculation

[MITRUSHCHENKOV Alexander]

I have no problem running your input with molpro 2010.1. In older versions
of molpro there used to be few bugs in spin-orbit code; however in general
we do not support old versions, so I would advise to upgrade your molpro
installation.

Best wishes,

Sasha

> dear molpro-user
>
> I met some trouble when I carried out spin-orbital coupling calculations.
> below is my input and output massages. what's the problem?
>
> ---------------------------------------------
> input
>
> geomtyp=xyz
> geometry={nosym;
> 4
>  F    -4.553784     0.511840     0.000000
>  N    -3.802238    -0.583221     0.000000
>  N    -2.189448     0.143447     0.000000
>  N    -1.152787     0.475522     0.000000
> }
> basis=sto-3g
> {hf;wf,30,1,0}                      !rhf for 3P state
> {multi;occ,17;closed,12;wf,30,1,0;wf,30,1,2}
> {ci;wf,30,1,0;save,5010.1;noexc}
> {ci;wf,30,1,2;save,5040.1;noexc}
> {ci;wf,30,1,0;save,6010.1}
> {ci;wf,30,1,2;save,6040.1}
> lsint                                             !compute so integrals
> text,casscf, occ,17;closed,12
> {ci;hlsmat,ls,5010.1,5040.1}               !Only triplet states, mrci
> text,mrci,occ,17;closed,12
> {ci;hlsmat,ls,6010.1,6040.1}
> ==========================================
> output
>
>  *** mrci,occ,17;closed,12
> 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  6010.1  Symmetry=1  S=0.0  NSTATE=1
>  Wavefunction restored from record  6040.1  Symmetry=1  S=1.0  NSTATE=1
>  ? Error
>  ? CILSDPS 1 PAGE ERROR
>  ? The problem occurs in CILSDPS
>
>
> 2011-04-11
>
>
>
> gaosm09
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>


-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle (MSME), 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 univ-paris-est.fr
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