[molpro-user] spin-orbital coupling calculation

[gaosm09]

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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