Firefly and PC GAMESS-related discussion club


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



Re: automatic removal of the bad shells

Thomas Pijper
thomaspijper@hotmail.com


Dear Alex,

There is currently no way to remove shells automatically.


Kind regards,
Thom



On Wed Aug 6 '14 9:02pm, alex wrote
-----------------------------------
>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 ]           Thu Aug 7 '14 10:33am
[ Reply ] [ Edit ] [ Delete ]           This message read 557 times