CCL:G: TDDFT question
- From: Ramon Crehuet <rcsqtc*o*iqac.csic.es>
- Subject: CCL:G: TDDFT question
- Date: Wed, 02 Nov 2011 13:46:26 +0100
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