# How to get the orbital symmetry using Gaussian TDDFT ?

• From: "Telkuni" <telkuni-.at.-venus.dti.ne.jp>
• Subject: How to get the orbital symmetry using Gaussian TDDFT ?
• Date: Wed, 25 Jun 2003 03:18:00 +0900

```Hello CCLres,
I'm trying TDDFT calculation on two molecules which are
Nitrotoluene (C8H10N) and Benzen with G98W A7 on Win98SE.
** Sorry this mail is long. Because I have added the inputs below.
However my calculations( Opt  -> TDDFT ) are finished normally,
I can't get each  MO's symmetry in the part of "Molecular Orbital
Coefficients" of the output.
** I've sent same question to Gaussian.Inc, but there is no reply.
The result what I want is including the symmetry A1G, E1U, ... like:
1              2              3
4             5
(A1G)--O  (E1U)--O  (E1U)--O  (E2G)--O
(E2G)--O
EIGENVALUES --   -11.23480 -11.23423 -11.23423 -11.23299 -11.23299
But I always get the outputs without the MO symmetries:
<Example A>                  1                 2                   3
4               5
O                O                  O
O              O
EIGENVALUES --   -14.33676 -10.21977 -10.18454 -10.17838 -10.17481
or
<Example B>                 1                 2                 3
4                 5
O                O                O
O               O
EIGENVALUES --   -10.18905 -10.18878 -10.18878 -10.18823 -10.18823
(Modified "G98W exercise 9_04a input" is used as <Ex.B>.)
...Any responses I'll appreciate and summarize them.
******** Inputs *********
///// Ex.A //////
%Chk=exa
#T SVWN5/6-31G Opt
Step1 Opting
0,1
C             -0.072908     1.523961      0.000000
H             0.377522      2.530931      0.000000
C             0.746152      0.392531      0.000000
C             0.175802      -0.882499     0.000000
C             -1.213578     -1.026079     0.000000
C             -2.032628     0.105351      0.000000
C             -1.462278     1.380381      0.000000
C             2.274212      0.550468      0.000000
N             1.035081      -2.069527     0.000000
H             -1.663998     -2.033049     0.000000
H             -3.129888     -0.008059     0.000000
H             -2.109118     2.273951      0.000000
H             2.583600      1.099395      0.890639
H             2.742198      -0.435063     0.000002
H             2.583600      1.099393      -0.890641
H             2.044505      -1.965206     0.000000
H             0.620714      -2.995875     0.000000
%Chk=exa
# TD(50-50) B3LYP/6-31G(d) Density Pop=Full SCF=NoVarAcc
Step2 TDDFT
0,1
///// Ex.B /////
%Chk=exb
#T SVWN5/6-31G Opt
Step1 Opting
0,1
C
C,1,CC
C,1,CC,2,120.
C,2,CC,1,120.,3,0.
C,3,CC,1,120.,2,0.
C,4,CC,2,120.,1,0.
H,1,CH,2,120.,4,180.
H,2,CH,1,120.,7,0.
H,3,CH,1,120.,7,0.
H,4,CH,2,120.,8,0.
H,5,CH,3,120.,9,0.
H,6,CH,4,120.,10,0.
CC=1.38616
CH=1.07560