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>.)
I can't find the reasons why I can't get the symmetry. Please help me.
...Any responses I'll appreciate and summarize them.
Thanks in Advance.
******** 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
--Link1--
%Chk=exa
# TD(50-50) B3LYP/6-31G(d) Density Pop=Full SCF=NoVarAcc
Guess=Read Geom=Check
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
--Link1--
%Chk=exb
# TD(50-50) B3LYP/6-31G(d) SCF=NoVarAcc
# Density Pop=Full Guess=Read Geom=Check IOP(9/40=3)
Step2 TDDFT
0,1
----------------------------------------------------
Telkuni Tsuru telkuni-.at.-venus.dti.ne.jp