Spin Orbit Contraction

[Kirk Peterson]

Daniel,

as it says in the error message, general contractions (like those used
in the cc-pVnZ basis sets) are not supported.  The most straightforward
workaround is to just segment this basis set by duplicating the primitives
and using the contraction coefficients as given in the library. You'll
have to switch to a input-style basis set definition (instead of the
library one you've used below).  Hope that helps.

best wishes,

Kirk

PS - of course, the most straightforward is to just use the cc-pVQZ basis
set completely uncontracted (note: ghi functions are also not supported).

basis={spdf,Li,vqz;}


> 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
> 
> *******************************************************************************************
> 
> 


-- 

Kirk A. Peterson
Associate Professor        
Department of Chemistry    
Washington State University

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kipeters at wsu.edu
http://www.tricity.wsu.edu/~kipeters/

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