Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



automatic removal of the bad shells

alex
yakovenko.alexander@gmail.com


Dear colleagues,
Is there any way to force firefly automatically remove shells that (probably) cause linear dependences? A good way is described in the documentation: algorithm is simple bit it requires human intervention so it is overwhelming for significant amount of jobs.
Thanks for the hits,
Alex

[ Previous ] [ Next ] [ Index ]           Wed Aug 6 '14 9:02pm
[ Reply ] [ Edit ] [ Delete ]           This message read 482 times