[molpro-user] Spin -Orbit splitting by Stuttgart ECP reg

[Zork Zou]

Hello,
 
There is no SOC-ECP basis set of C and O in the basis set library. You have to provide them manually.

The cc-pVnZ-PP basis functions of C and O can be found in
http://chemistry.osu.edu/~pitzer/basis_sets.html
where the SOC-ECP was given here
http://people.clarkson.edu/~pchristi/reps.html
The SOC-ECP data in "Download for use in GAUSSIAN and COLUMBUS packages" have to be used. For reasons see the last paragraph in
http://www.nwchem-sw.org/index.php/Release62:ECP
 
Wenli
 

________________________________
 From: Arpita Ghosh <arpitasoc12 at gmail.com>
To: molpro-user at molpro.net 
Sent: Tuesday, July 9, 2013 11:34 PM
Subject: [molpro-user] Spin -Orbit splitting by Stuttgart ECP reg
  


Dear Molpro users and developers
I am calculating spin-orbit splitting in a double Pi state of carbon monoxide cation using molpro2010.1. 
Here is my input to calculate the splitting using a basis set.
 ***,spin-orbit coupling
gprint,basis,orbital=6
basis=cc-pvtz
geometry={angstrom
c
o 1 1.31}
{rhf;wf,14,1,0;}
{multi;wf,14,1,0}
{mrci;wf,13,2,1;save,5002.2;}
{mrci;wf,13,3,1;save,5003.2;}
{mrci;hlsmat,ls,5002.2,5003.2;}
exit

I am getting a splitting of 114 cm-1 for the doublet pi.
Now
 I want to get the splitting by using effective core potentials(ecp2mwb)
 of Stuttgart group on both carbon and oxygen. Below is my input.

***,spin-orbit coupling using ecp
gprint,basis,orbital=6
basis={
!  Q=4., MEFIT, WB, Ref 17.
ECP,C,2,3,0;
1; 2,1.00000000,0.00000000;
1; 2,6.40105200,33.12163800;
1; 2,7.30774700,-1.98625700;
1; 2,5.96179600,-9.45431800;
ECP,O,2,3,0;
1; 2,1.000000,0.000000;
1; 2,12.968600,73.608600;
1; 2,15.243000,-3.917200;
1; 2,9.617200,-0.655900;
!  (4s4p)/[2s2p]-Basissatz fuer PP. von Ref
 17.
s,C,2.263101,1.773186,0.408619,0.139175;
C,1.3,0.496548,-0.422391,-0.599356;
p,C,8.383025,1.993132,0.559543,0.156126;
C,1.3,-0.038544,-0.203185,-0.498176;
!  (4s5p)/[2s3p]-Basissatz fuer PP. von Ref 17.
s,O,47.105518,5.911346,0.976483,0.296070;
C,1.3,-0.014408,0.129568,-0.563118;
p,O,16.692219,3.900702,1.078253,0.284189,0.070200;
C,1.3,0.044856,0.222613,0.500188;}
geometry={angstrom
c
o 1 1.31}
{rhf;wf,10,1,0;}
{multi;wf,10,1,0}
{mrci;wf,9,2,1;save,5002.2;}
{mrci;wf,9,3,1;save,5003.2;}
{mrci;hlsmat,ecp,5002.2,5003.2;}
exit

In this calculation I am getting 0 cm-1 splitting. Can you please help me to get the same splitting as the previous input.
Thank you 
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