| 3:35:13 AM PST - Fri, Nov 15th 2013 |
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building a zmatrix
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Hello,
you can use GABEDIT to build a zmatrix from the output file.out or fille.xyz
1) click on the icon "draw geometry" ---> right click on READ - file.xyz
-NWCHEM output :file.out
2) click on "EDIT"-->OPEN GZMATRIXEDITOR---> ALL-->TO ZMATRIX
3) click on icon NWCHEM: you will have an input in zmatrix-format
Alternatively, use dummy-atoms, like X, to make things more easy.
For example planar NH3:
geometry
zmatrix units angstrom
X
N 1 1.0
H 2 r 1 w
H 2 r 1 w 3 d
H 2 r 1 w 4 d
variables
r 1.2
w 90.0
d 60
end
end
Using dummy-atoms helps greatly to recognise dihedral angles and the zmatrix is much easier to set up!
Greetings
Alfred
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