Question

Can anyone provide a .gjf file for dihedral scan?

Scanning potential energy research

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All Answers (7)

  • Mohammad Alam · Aligarh Muslim University
    try this link
    http://www.cup.uni-muenchen.de/ch/compchem/geom/scan.html
  • Mohammad Alam · Aligarh Muslim University
    http://joaquinbarroso.com/2010/04/19/pesscan/
  • Vikas Baboo · Gautam Buddh Technical University
    Thank u so much Mohammad Alam.
  • Vikas Baboo · Gautam Buddh Technical University
    I am sorry Mohammad Alam, If possible please send a sample .gjf file of any molecule with more number of atoms.
  • Mehboob Alam · University of Calcutta
    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...

    http://www.cup.uni-muenchen.de/ch/compchem/geom/scan.html

    # 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
  • Vikas Baboo · Gautam Buddh Technical University
    Thank you so much Mehboob and Alam, now I am able to scan dihedral angle. thank u so much
  • Mehboob Alam · University of Calcutta
    Well I'm both Mehboob and Alam :-)

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