[molpro-user] spin-orbital coupling calculation

[Peter Knowles]

Although the error message is admittedly not very clear, you will find that the problem goes away if you increase the amount of memory for the job (memory,100,m in the input, or molpro -m100m on the command line).
Peter

On 11 Apr 2011, at 16:56, gaosm09 wrote:

> 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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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html





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