Spin Orbit Contraction

Daniel Brue brue at nhn.ou.edu
Thu Jul 11 21:15:37 BST 2002


Hello All, 
I am trying to run a calculation of the spin orbit energies of diatomic lithium and am getting an error of an unimplimented contraction. I am including my input file as well as the error message. Does anyone know how to fix this? Thanks,

Daniel Brue

 ***, li spin orbit
 geometry={x,y,ANGSTROM;li1;li2,li1,r};
 punch li.punch
 r=3;
 basis=vqz
  
 hf;
 multi; 
 wf,6,1,0;wf,6,1,2;
 wf,6,2,2;wf,6,3,2;wf,6,4,2;
 wf,6,2,0;wf,6,3,0;wf,6,4,0;
  
 ci;wf,6,1,0;save,4010.1;
 ci;wf,6,1,2;save,4012.1;
 ci;wf,6,2,2;save,4022.1;
 ci;wf,6,3,2;save,4032.1;
 ci;wf,6,4,2;save,4042.1;
 ci;wf,6,2,0;save,4020.1;		
 ci;wf,6,3,0;save,4030.1;	
 ci;wf,6,4,0;save,4040.1;		
  
 lsint;					                                                                     !computes SO integrals
  
 ci;hlsmat,ls,4010.1,4012.1,4022.1,4032.1,4042.1,4020.1,4030.1,4040.1
  
 ---

*******************************************************************************************

 PROGRAM * LS (Author: P. Palmieri, 1989)


 SPECIFIED COMPONENTS :         X    Y    Z

 GENERAL CONTRACTION NOT IMPLEMENTED

 ERROR EXIT

*******************************************************************************************




More information about the Molpro-user mailing list