CCL:G: a question aboutTDDFT calculations with G03
- From: Yan Zhao <yzhao[-]chem.umn.edu>
- Subject: CCL:G: a question aboutTDDFT calculations with G03
- Date: Thu, 01 Jun 2006 10:41:55 -0500
Sent to CCL by: Yan Zhao [yzhao-x-chem.umn.edu]
Dear CCLers,
I have some problems with the TDDFT calculations in Gaussian03.
I tried doing TDDFT calculations with G03 to test some functionals
developed in our group. Since I am a beginner of using TDDFT, I did a
calculation for the CO molecule with PBE0 functional to reproduce the
results in Adamo's JCP paper (JCP 111, 2889 (1999)). I can reproduce
his
results for almost all excited states except the highest Rydberg
singlet
state corresponding to the state with an experimental excitation energy
of 12.4 ev. In Adamo's paper, PBE0 gives 12.01 ev, but I can not
extract this excitation energy from my G03 calculations. Moreover I
failed to reproduce the HCTH and B3LYP results in Tozer and Handy's
paper (JCP 109 10180 (1998)), I also failed to reproduce the B97-2
results in Teale and Tozer's recent paper (JCP 122, 034101 (2005)).
They
are using CADPAC, not G03. Any suggestions are highly appreciated. The
following are my G03 input file and some output information.
Input
**************************************************
#pbe1pbe/6-311++g(d,p) TD=(50-50,Nstates=12) scf=(tight,xqc)
co pbe0
0 1
C 0 0.000000 0.000000 -0.643075
O 0 0.000000 0.000000 0.482306
**************************************************
Output
**************************************************
...............
Orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
96 initial guesses have been made.
................
................
Excited state symmetry could not be determined.
Excited State 16: Triplet-?Sym 11.2347 eV 110.36 nm f=0.0000
4 -> 9 0.10254
7 -> 12 0.44192
7 -> 13 0.52545
Excited State 17: Singlet-SG 11.3361 eV 109.37 nm f=0.1947
7 -> 11 0.69676
Excited state symmetry could not be determined.
Excited State 18: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508
7 -> 12 0.24432
7 -> 13 0.65817
Excited state symmetry could not be determined.
Excited State 19: Singlet-?Sym 11.4874 eV 107.93 nm f=0.0508
7 -> 12 0.65817
7 -> 13 -0.24432
Excited state symmetry could not be determined.
Excited State 20: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000
4 -> 8 0.69457
4 -> 9 -0.11693
4 -> 12 -0.10390
7 -> 12 -0.13267
Excited state symmetry could not be determined.
Excited State 21: Triplet-?Sym 11.9391 eV 103.85 nm f=0.0000
4 -> 8 0.11693
4 -> 9 0.69457
4 -> 13 -0.10390
7 -> 13 -0.13267
Excited state symmetry could not be determined.
Excited State 22: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665
5 -> 10 0.69565
6 -> 10 -0.10395
Excited state symmetry could not be determined.
Excited State 23: Singlet-?Sym 13.1752 eV 94.10 nm f=0.0665
5 -> 10 0.10395
6 -> 10 0.69565
Excited state symmetry could not be determined.
Excited State 24: Singlet-?Sym 13.1819 eV 94.06 nm f=0.2280
4 -> 10 -0.13503
5 -> 9 0.34048
5 -> 13 0.22450
6 -> 8 0.34048
6 -> 12 0.22449
7 -> 14 -0.23139
**************************************************
Yan Zhao
Department of Chemistry
University of Minnesota