Bug in property program

Andreas Hesselmann andreas at theochem.uni-duesseldorf.de
Tue Oct 15 21:19:27 BST 2002


in case of (I admit) two rare circumstances:
a) a large exponent in the gausssian function
b) the location of the property needed is far away from the molecule
   (or the centre of the gaussian functions)
an integer overflow appears in 'formgn'.


 Andreas Hesselmann                                       
 Institut fuer Theoretische Chemie                      
 Heinrich-Heine Universitaet                             
 Universitaetsstrasse 1 / 40225 Duesseldorf        
 Phone:  +49-211 / 8111439                             
 Fax:      +49-211 / 8113466                             
 E-Mail:  andreas at theochem.uni-duesseldorf.de  

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