Scanning potential energy research
try this link
http://www.cup.uni-muenchen.de/ch/compchem/geom/scan.html
http://joaquinbarroso.com/2010/04/19/pesscan/
Thank u so much Mohammad Alam.
I am sorry Mohammad Alam, If possible please send a sample .gjf file of any molecule with more number of atoms.
Hi Vikas,
on the following site you can find example and if you don't want to visit this, I've pasted a gjf file below...
# opt=z-matrix hf/3-21g nosymm
Title Card Required
0 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
C 1 B4 4 A3 2 D2 0
H 5 B5 1 A4 4 D3 0
H 5 B6 1 A5 4 D4 0
H 5 B7 1 A6 4 D5 0
B1 1.07000000
B2 1.07000000
B3 1.07000000
B4 1.54000000
B5 1.07000000
B6 1.07000000
B7 1.07000000
A1 109.47125080
A2 109.47121829
A3 109.47123134
A4 109.47120255
A5 109.47120255
A6 109.47123134
D1 -120.00001416
D2 119.99998297
D4 180.00000000
D5 -60.00004130
D3=59.99995130 s 30 +5.0
I hope it'll help....but you can visit the site given by Mr. Alam and Me.
Best of Luck
Mehboob
Thank you so much Mehboob and Alam, now I am able to scan dihedral angle. thank u so much
Well I'm both Mehboob and Alam :-)
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