Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
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 ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Wed Aug 6 '14 9:02pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 798 times