MOLPRO

10 MOLECULAR GEOMETRY 65
XY C 2
XYZ
X,Y
XY,Z
C i
C 2v
C 2h
XZ,YZ D 2
X,Y,Z
D 2h
Note that Abelian point group symmetry only is available, so for molecules with degenerate
symmetry, an Abelian subgroup must be used — e.g, C 2v or D 2h for linear molecules.
See section 10.2 for more details of symmetry groups and ordering of the irreducible representations.
Also see section 10.1.1 for more information about automatic generation of symmetry
planes.
Note that by default the automatic orientation of the molecule only takes place if the geometry
is defined by internal (Z-matrix) coordinates. In case of XYZ Input the orientation is unchanged,
unless the MASS option is specified in the geometry block.
10.3 Writing Gaussian, XMol or MOLDEN input (PUT)
The PUT command may be used at any point in the input to print, or write to a file, the current
geometry. The syntax is
PUT,style,file,status,info
If style is GAUSSIAN, a complete Gaussian input file will be written; in that case, info will be
used for the first (route) data line, and defaults to ‘# SP’.
If style is XYZ, an XYZ file will be written (see also section 10.1.2). If style is CRD, the coordinates
will be written in CHARMm CRD format.
If style is MOLDEN, an interface file for the MOLDEN visualization program is created; further
details and examples are given below.
If style is omitted, the Z-matrix, current geometry, and, where applicable, gradient are written.
file specifies a file name to which the data is written; if blank, the the data is written to the output
stream. If status is omitted or set to NEW, any old contents of the file are destroyed; otherwise
the file is appended.
10.3.1 Visualization of results using Molden
Geometry, molecular orbital, and normal mode information, when available, is dumped by
PUT,MOLDEN in the format that is usable by MOLDEN.
The interface to the gOpenMol program offers an alternative visualization possibility, and is
described in section 34.8.
The example below generates all the information required to plot the molecular orbitals of water,
and to visualize the normal modes of vibration: