CCL: need help in gaussian ts search
- From: "Ashwini Bundhun"
<ashwinibilly{}gmail.com>
- Subject: CCL: need help in gaussian ts search
- Date: Tue, 26 May 2009 11:53:08 -0400
Sent to CCL by: "Ashwini Bundhun" [ashwinibilly!A!gmail.com]
Dear tran van tan tvtan
The input file should include both the starting reactant and the products
structures.
This would be a better way to find the TS structure:
%chk=TS.chk
#p opt=qst2 freq b3lyp/6-311+g(d,p) geom=connectivity
Reactants
0 2
C
C 1 B1
H 2 B2 1 A1
C 1 B3 2 A2 3 D1
N 4 B4 1 A3 2 D2
H 4 B5 1 A4 2 D3
B1 1.19117810
B2 1.05686011
B3 1.42940095
B4 1.24698289
B5 1.08948293
A1 179.42682237
A2 178.40506719
A3 123.91641107
A4 49.00000000
D1 180.00000000
D2 180.00000000
D3 0.00000000
1 2 3.0 4 1.5 6 1.0
2 3 1.0
3
4 5 2.0 6 1.0
5
6
Products
0 2
C
C 1 B1
H 2 B2 1 A1
C 1 B3 2 A2 3 D1
N 4 B4 1 A3 2 D2
H 4 B5 1 A4 2 D3
B1 1.19117810
B2 1.05686011
B3 1.42940095
B4 1.24698289
B5 1.08948293
A1 179.42682237
A2 178.40506719
A3 123.91641107
A4 49.00000000
D1 180.00000000
D2 180.00000000
D3 0.00000000
1 2 3.0 4 1.5 6 1.0
2 3 1.0
3
4 5 2.0 6 1.0
5
6
I hope this helps.
Regards
Ashwini Bundhun
ashwinibilly++gmail.com