[cclib-devel] [Fwd: CCL:G: a question aboutTDDFT calculations with G03]

[Noel O'B. <no...@ca...>]

Here is an example (frrom the CCL list) of a calculation with G03 that
has sigma, pi and delta orbital symmetries - I've never come across
these before in G03, so I'll try to reproduce this calculation, upload
it and make sure that the symmetry names are normalised.

Noel

-------- Forwarded Message --------
From: Yan Zhao yzhao(-)chem.umn.edu <own...@cc...>
Reply-To: CCL Subscribers <che...@cc...>
To: O'Boyle, Noel M -id#39c- <no...@ca...>
Subject: CCL:G: a question aboutTDDFT calculations with G03
Date: Thu, 1 Jun 2006 12:58:04 -0400
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



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