I am using Gaussview to create my input files, but i need to know how to freeze a bond. Is it by Gaussview? and how? Does freezing means freezing the bond length or rotation, or both?!
Hi
To freeze bond, go to Edit--> Redundant Coordinates --> Specify your bond you need to freeze. All in gaussian view
Hi Muhammad,
If you want to freeze some coordinates, you can also do it simply directly in the input file without the help of Gaussview or if you want after created the file by Gaussview.
You just type "addredun" in brackets after "opt" and add the atoms involved in the coordinated interests you freeze after the geometry (leaving a blank line). You can specify if you want to freeze a bond B (two atoms) an angle A (three atoms) or a dihedral D (four atoms), for example:
opt(addredun)
.......title
0 1
C x -x -x
O x x -x
H x x -x
(Cartesian Coordinates)
B 1 2 F
in this example you freezing the bond between the atom 1 and 2 C and O.
Good things.
hi,
. you can freeze the coordinates either by the way told above by Gaussian or by Gaussview using redundant coordinate option. You can freeze bind length as well as bond angle and bond torsion.
Choose redundant coordinated in the edit section of the gauss view,then select the bond angle, bond length or torsion angle , you want to freeze.
Best of Luck.
Hi all,
I have a large molecule and I want to freeze all the torsions so as my optimisation just changes the bond lengths. Is there a way that perhaps Gaussview can find all my torsions for me so that I can freeze them?
Thanks, Ian
Opening the input file In the Cartesian Coordinate System. Adding "-1" value before the coordinate and after the atomic symbol to freeze the desired atom. Have a good day!!!
- Badges
- Science topic
- Similar topics
- Biological Science
- Bioecology
- Systems Ecology
- Landscape Ecology
- Connectivity