CCL:G: TDDFT question



 Sent to CCL by: Ramon Crehuet [rcsqtc() iqac.csic.es]
 Dear all,
 
I do not know how to interpret some TDDFT results calculated with gaussian 09 and CAM-B3LYP functional. If I calculate triplet excited states from the ground state singlet, their energies are very close (in eV):
 3.3, 3.4, 3.5, 3.5, 3.5, 3.6
 
If I calculate the lowest triplet state with CAM-B3LYP, it lies 4.2eV above the singlet. Is the error of 0.9eV normal? (this triplet corresponds to a pi-pi* excitation in a pyridine) If, from this triplet, I calculate with TDDFT more triplet excited states, I get the energies:
 0.7, 1.2, 2.0, 2.3, 2.5, 2.7
 So all the close-lying triplets found before are gone.
 
My system contains 2 Au atoms coordinated to phosphines and pyridines (through a triple CC bond). I can tell you more structural details if you need them.
 I am thankful to any advice,
 Ramon