Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Re^3: The best dft method for TDDFT of C=O containing compounds
>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).
Tue Apr 1 '14 0:37am
This message read 617 times