Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
automatic removal of the bad shells
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,
Wed Aug 6 '14 9:02pm
This message read 686 times