xyz input in 2000.1

H. -J. Werner werner at
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.

H.-J. Werner
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at

More information about the Molpro-user mailing list