Firefly and PC GAMESS-related discussion club


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



Re^3: FOOF torsional potential

Alexey Nikitin
agilemolecule@gmail.com


Many thanks Alex,

Yes, this task is referred to as requiring at least MP6.
At the MP4 molecule dissociates!

I have no experience in XMCQDPT2. Please tell me what for this method means a large basis? What is the smallest of the large can you recommend?
May be 6-311+G(2d,p)?

Best wishes,
Alexey


On Wed Oct 3 '12 2:32pm, Alexey Nikitin wrote
---------------------------------------------
>Thanks for the reply.

>But does this mean that the problem can not be solved, because the Firefly can not optimize for MP4?
>While the geometry on MP2 clearly flawed.
>


[ Previous ] [ Next ] [ Index ]           Fri Oct 5 '12 2:39pm
[ Reply ] [ Edit ] [ Delete ]           This message read 691 times