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