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

[Kirk Peterson]

Aleem,

It's difficult to see where the problem lies without the full inputs. Your ECP input looks ok. Note that your F basis should probably be used uncontracted since it's contraction coeffs are optimized for all-electron calculations. 

-Kirk

Sent from my iPhone

On Jan 3, 2011, at 9:54 PM, syed aleem <aleem3176 at gmail.com> wrote:

> 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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