[molpro-user] ECP and all electron spin-orbit

[Edmund Meyer]

Dear users,

I am trying to run a calculation on HfF+ including the effects of
spin-orbit from F. In the manual, section 40.4, it says this can be
done by calling LS, FLS, ALS, or AFLS on the command line and that
atoms with an ECP will still use the ECP form while all electron atoms
will use the BP operators. No couplings will be performed. However,
when I run with the input given at the end, the program stalls and
quits during the spin-orbit calculation. The last thing in the output
file is:
   ******************************
   *** Spin-orbit calculation ***
   ******************************
   Spin-orbit matrix elements
   ==========================
 Preparing effective Fock matrices
 Entered SEWLS (Spin-orbit & spin-spin Integral evaluation) Author:
A.Mitrushchenkov, modified from Seward
 Using One-Center approximation

And then nothing.

I can get the calculation to work with just the ECP command in hlsmat,
but I am hoping to see the effects of the F atom if possible. Any
advice would be greatly appreciated. Thank you in advance and have a
nice day,

Edmund Meyer
Postdoctoral Researcher
Department of Physics
Kansas State University

*********************INPUT**************************
memory,2500,M
gprint,orbital,civector;
basis
 f=aug-cc-pwCVTZ
 hf=ECP60MDF_AWCVTZ ! - Note, I pasted in the long form for the
Stuttgart website, and use this for brevity
end
geometry
 f;
 hf,f,r;
end
r=25 ang;
{hf;wf,20,1,0;}
{multi;wf,20,1,2;wf,20,4,2;wf,20,1,0;wf,20,4,0;}
{multi;
        wf,20,1,2;state,2;wf,20,4,2;state,2;wf,20,1,0;wf,20,4,0;
        wf,20,2,0;state,2;wf,20,3,0;state,2;wf,20,2,2;state,2;wf,20,3,2;state,2;}
{multi;closed,5,1,1,0;occ,9,4,4,1;
        wf,20,1,2;state,4;wf,20,4,2;state,3;wf,20,1,0;state,4;wf,20,4,0;state,3;
        wf,20,2,2;state,3;wf,20,3,2;state,3;wf,20,2,0;state,3;wf,20,3,0;state,3;}
{multi;closed,4,1,1,0;occ,9,4,4,1;
        wf,20,1,2;state,4;wf,20,4,2;state,3;wf,20,1,0;state,4;wf,20,4,0;state,3;
        wf,20,2,2;state,3;wf,20,3,2;state,3;wf,20,2,0;state,3;wf,20,3,0;state,3;}
{ci;core,5,1,1,0;wf,20,1,2;state,4;ref,4;options,maxit=50;save,7010.2;}
e_sep=Energy(1);
{ci;core,5,1,1,0;wf,20,4,2;state,3;ref,1;options,maxit=50;save,7110.2;}
{ci;core,5,1,1,0;wf,20,1,0;state,4;ref,4;options,maxit=50;save,7210.2;}
{ci;core,5,1,1,0;wf,20,4,0;state,3;ref,1;options,maxit=50;save,7310.2;}
{ci;core,5,1,1,0;wf,20,2,2;state,3;ref,3;options,maxit=50;save,7410.2;}
{ci;core,5,1,1,0;wf,20,3,2;state,3;ref,2;options,maxit=50;save,7510.2;}
{ci;core,5,1,1,0;wf,20,2,0;state,3;ref,3;options,maxit=50;save,7610.2;}
{ci;core,5,1,1,0;wf,20,3,0;state,3;ref,2;options,maxit=50;save,7710.2;}
{ci;hlsmat,afls,7010.2,7110.2,7210.2,7310.2,7410.2,7510.2,7610.2,7710.2;print,vls=0,hls=0}
e_sep0=Energy(1);