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B..4.4 Changes to geometry input

  1. Rationalisation of options for molecular geometry. It is now illegal to specify symmetry and orientation options (eg x;noorient;angstrom) inside a geometry block, which now contains just the geometry specification (Z-matrix or XYZ). Options have to be specified using the new ORIENT and SYMMETRY commands, and/or existing commands such ANGSTROM. This change will, unfortunately, render many inputs incompatible with 2008.1 and earlier versions of Molpro, but has been introduced to allow correct and clean parsing of geometries containing, for example, yttrium atoms, which previously conflicted with the Y symmetry option.

  2. Simplification of geometry input. The program now detects automatically whether the geometry is specified as a Z-matrix, or using cartesian coordinates, and so there is no need any more to set the geomtyp variable. The standard XYZ format is still accepted for cartesian coordinates, but the first two lines (number of atoms, and a comment) can be omitted if desired.



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molpro@molpro.net 2018-04-20