Xe SO ECP

[Hermann Stoll]

>
> Dear netters,
>
> I am working on molecule which has states that dissociate to excited
> state Xe atoms + others. Thus I need to include spin-orbit effects
> into the calculation. However, I am using Stuttgart ECP basis (RLC)
> which means that I must enter the ECP spin-orbit data. I found one
> example from manual (Br) but there was not much explanation on this
> input. Can anyone provide more help on the subject?
>
>
> Best regards,
>
>
> Jussi Eloranta
> University of Jyvaskyla
> Finland
>
> ps. The ECP part for this basis is:
>
> ECP,XE,46,5;
> 1; ! H POTENTIAL
> 2, 1.00000000,.000000000;
> 2; ! S-H POTENTIAL
> 2, 3.94026300,122.763829;
> 2, 2.27726400,8.30885115;
> 2; ! P-H POTENTIAL
> 2, 3.02837300,68.8230044;
> 2, 1.39431900,3.64674223;
> 2; ! D-H POTENTIAL
> 2, 2.12260500,23.6520785;
> 2,0.798669000,3.25844113;
> 2; ! F-H POTENTIAL
> 2, 6.16436000,-47.703199;
> 2, 1.54237400,-6.5411399;
> 1; ! G-H POTENTIAL
> 2, 1.84789200,-7.1058506;
>
>

In answer to this question:

a) SO input for ECPs is explained in Sect. 14.2 of the MOLPRO manual.

b) SO parameters for Xe can be found in
A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995).

c) The full MOLPRO ECP input (including SO) for Xe is as follows
ECP,XE,46,5,3;
1; ! LOCAL POTENTIAL
2, 1.00000000,.000000000;
2; ! S POTENTIAL
2, 3.94026300,122.763829;
2, 2.27726400,8.30885115;
2; ! P POTENTIAL
2, 3.02837300,68.8230044;
2, 1.39431900,3.64674223;
2; ! D POTENTIAL
2, 2.12260500,23.6520785;
2, 0.79866900,3.25844113;
2; ! F POTENTIAL
2, 6.16436000,-47.703199;
2, 1.54237400,-6.5411399;
1; ! G POTENTIAL
2, 1.84789200,-7.1058506;
2; ! P SO POTENTIAL
2, 3.02837300,-1.7460911*2/3;
2, 1.39431900,2.19487257*2/3;
2; ! D SO POTENTIAL
2, 2.12260500,-1.0456759*2/5;
2, 0.79866900,0.27199291*2/5;
1; ! F SO POTENTIAL
2, 6.16436000,0.20772207*2/7;

Hermann Stoll
University of Stuttgart
Germany