1F: The z-matrix in the Gamess input file

The conventions used for the Gamess type of z-matrix are different from the MOPAC format.
MOPAC can generate such a z-matrix. The keyword AIGOUT produces a Gaussian type of input file, for which the z-matrix part is the same as for Gamess. The keywords and other directives have to be replaced.

The main differences are:
alpha-numeric symbols are used for variables,
the reference atoms appear in front of the symbols,
numeric values are interpreted as constants,
the z-matrix is followed by, optionally, a list of variables declared as constants, and a list of values for the variables in an optimisation.

An example:

title line entered here
ZMAT ANGS			indicates start z-matrix
C1				origin
C2  1  ccd			ccd = distance C2-C1
C3  2  ccs  1  a1		ccs=distance C3-C2, a1=angle C3-C2-C1
H1  1  ch   2  a1  3  0.0	torsion H1-C1-C2-C3 is 0.0
H2  1  ch   2  a1  3  180.0	Even with the directive RUNTYPE OPTIMISE
H3  2  ch   1  a1  4  180.0	these four torsions are kept constant 
H4  3  ch   2  a2  1  180.0
H5  3  ch   2  a2  1  d1
H6  3  ch   2  a2  1  -d1	Note symmetry relation with previous torsion
				follows list of constants, if any]
ccd=1.34			list of variables
END				marks end of z-matrix
BASIS STO3G			specifies basis set
RUNTYPE OPTIMISE		type of calculation
VECTORS ATOMS			starting guess MO's
ENTER 1				closes input file
Note how symmetry relations are entered by using symbols more than once.

What is the structure of this molecule?
Are all symmetry relations valid?

Other valid basis sets are;
SV 3-21G, SV 4-31G, 6-31G*, TZVP, etc. See the Gamess manual for an overview.

Alternative RUNTYPE's are:

This concludes Chapter 1.
Back to Contents of Chapter 1.
Next chapter How to locate a Transition State.
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