Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly


Re^2: Thanks, it helped!

Alex Granovsky
gran@classic.chem.msu.su


Hi,

see attached.

I'm wondering whether the active space used in this calculations is really balanced.

Regards,
Alex Granovsky

On Wed Aug 10 '11 4:39pm, Alex Granovsky wrote
----------------------------------------------
>Hi Eldar,

>A couple of additional advises:

>1. Use DLCs
>2. Increase the overall precision of calculations throughout all stages.

>Regards,
>Alex Granovsky

>On Tue Aug 9 '11 3:01pm, Eldar Mamin wrote
>------------------------------------------
>>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)

This message contains the 329 kb attachment
[ 11_tr-TR20.rar ]


[ Previous ] [ Next ] [ Index ]           Wed Aug 10 '11 11:00pm
[ Reply ] [ Edit ] [ Delete ]           This message read 899 times