[molpro-user] Regarding usage of effective core potentials for fluorine atom

[syed aleem]

Dear Users,

I am trying to use relativistic effective core potential for core electrons
of Fluorine atom in ch3f molecule

My input according to manual is

***,ionization potential
memory,100,m
basis={h=aug-cc-pvtz,
       c=aug-cc-pvtz,
       f=aug-cc-pvqz
       ECP,F,2,3,0;
       1; 2,1.000000,0.000000;
       1; 2,16.762800,96.241900;
       1; 2,19.857600,-4.581900;
       1; 2,0.031600,-0.001500;}
geomtyp=xyz
geometry={5
geometry parameters,wave function for multi and mrci calculation were
followed

But the problem is when I submitted this job. state energies were
drastically changed. I am providing both outputs (one with ecp and one
without)

*With ECP*

     MRCI            MRCI            MULTI           MULTI           RHF-SCF
    -64.08157998    -64.10092216    -63.67925159    -63.69710084
-63.49847009

*With out ECP*

               MRCI            MRCI            MULTI
MULTI           RHF-SCF
   -138.93548516   -139.06809598   -138.57347287   -138.70164845
-139.10421155

Could you please check whether there was any mistake in my input. I would be
grateful if you explain how to deal with  ECP (effective core potentials in
molpro calculations)

Thanking you in advance for your help

Regards,

Aleem,
School of Chemistry,
University of Hyderabad,
INDIA.
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