xyz input in 2000.1
H. -J. Werner
werner at theochem.uni-stuttgart.de
Thu Aug 29 11:06:37 BST 2002
Dear Molpro users,
please note that in molpro2000.1 (and older versions) commas
must not be used in an xyz geometry input.
Due to a bug in the input parser this leads to a wrong geometry
if negative numbers are present. The problem was fixed in patch
prepin_space_comma for version 2000.5 on July 27, 2000 and does
therefore not occur in newer Molpro versions.
Regarding the significance of commas in the geometry z-matrix
input see the quickstart manual in 2002.1 or later. In the xyz
input commas are optional and have no effect.
A patch for 2000.1 will be provided shortly.
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de
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