Firefly and PC GAMESS-related discussion club


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


Re^6: The best dft method for TDDFT of C=O containing compounds

Alisher
ealisherg@rambler.ru

Dear firefly users,
Additional information you can find from:
http://dx.doi.org/10.1016/j.saa.2005.10.046

Many

Many thanks in advance,
Alisher
On Tue Apr 1 '14 1:47pm, Alisher wrote
--------------------------------------
>>>I also attached spectrum.
>>
>>
>>
>>On Tue Apr 1 '14 0:37am, sanya wrote
>>------------------------------------
>>>>I have calculated quinozolin-4-one by TDDFT/B3LYP1(PBE0)/6-31G(d,p).

>>>Can you attach *.xyz file? anyway, I could not find any spectral data for this compound (which is rather strange, if it is stable).

[ Previous ] [ Next ] [ Index ]           Wed Apr 2 '14 8:27am
[ Reply ] [ Edit ] [ Delete ]           This message read 606 times