Firefly and PC GAMESS-related discussion club


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



Re: question about FORCE input

sanya
sanya@photonics.ru


Note the following message in your outputs:

    *******************************************************
    * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
    *     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!       *
    *******************************************************

No surprise that PURIFY and PROJCT have such drastic effect. Try METHOD=GDIIS instead of METHOD=QA.

Moreover, reliable values of entropy and entalpy are not possible until you have a true stationary point.

On Fri Jan 27 '12 9:43pm, Eldar Mamin wrote
-------------------------------------------
>Dear FireFly society,

>In FORCE group there are options
>purify  = t/f  projct= t/f.

>what should i use, i interested in reliable
>values of entropy, entalpy. In files attached, there are
>differences in result depending on such options being false or true.
>Hope you help
>Eldar.


[ Previous ] [ Next ] [ Index ]           Wed Feb 1 '12 2:03pm
[ Reply ] [ Edit ] [ Delete ]           This message read 873 times