Re: CCL:modredundant and freezing dihedral angles

["Pablo Vitoria" <qibvigap=at=lg.ehu.es>]

 Hi Geetha,
I recently optimised only the hydrogen atoms in a molecule, and I used
 the
 method outlined in pp. 170-171 of the G03 manual. I put all H atoms at
 the
 end of the molecule specification (xyz coordinates) to make it easier,
 and I
 created cartesian coordinates for all non-H atoms (32) to freeze them
 (see
 below). There may be easier ways, but this one works.
 Pablo
 ModRedunddant section of the input file:
 1 B
 2 B
 3 B
 4 B
 5 B
 6 B
 7 B
 8 B
 9 B
 10 B
 11 B
 12 B
 13 B
 14 B
 15 B
 16 B
 17 B
 18 B
 19 B
 20 B
 21 B
 22 B
 23 B
 24 B
 25 B
 26 B
 27 B
 28 B
 29 B
 30 B
 31 B
 32 B
 * F
----- Original Message -----
 From: "Geetha Navada K." <geethakn=at=chem.iitb.ac.in>
 To: <chemistry=at=ccl.net>
 Sent: Monday, January 03, 2005 9:58 AM
 Subject: CCL:modredundant and freezing dihedral angles
>  Hi,
>  I am trying to use opt=modredundant to selectively optimise (hydrogen
>  atoms only) in a molecule of 43 atoms. I have the coordinates (xyz) and I
>  use the wildcard technique to freeze/activate the parameters.
>  I am able to freeze the intended bond distances and angles, however, all
>  the dihedral angles are taken as variables, inspite of my input '**** F'.
>  I donot have access to the interactive interfaces such as Gaussview.
>  Any help is greatly appreciated
>  Thanks
>  -geetha
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