Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Thanks, it helped!

Eldar Mamin
eldarmamin@gmail.com


On Fri Jul 29 '11 10:31am, Pedro Silva wrote
--------------------------------------------
>On Thu Jul 28 '11 3:12pm, Eldar Mamin wrote
>-------------------------------------------
>>Dear users of FireFly,

>>i performed i sadpoint search, and encountered the following
>>problem: optimization "walk" near the true sadpoint(i know that from calculation of analogous system with one chlor) during most
>>steps (about 90teps). But suddenly serch "fall" to apparently wrong geometry.

>>The question is: what can i do for better convergence?

>In sadpoint cases like this, I have met success by decreasing DXMAX in $STATPT (to 0.05 ou 0.02)

>>why does FF print $VEC group with only 40 orbitals not 151?

>By default, the virtual orbitals are only punched in the first and final optimization steps. In all other steps, only the occupied ones are punched. This can be changed with NPUNCH (I think)


[ Previous ] [ Next ] [ Index ]           Tue Aug 9 '11 3:01pm
[ Reply ] [ Edit ] [ Delete ]           This message read 611 times