OpenThermo Changelog

New in version 1.0.0 Beta 1

July 6th, 2009
  • New core features:
  • Calculations with discreet potential barriers
  • Treatment of internal rotations with classical (Pitzer) or quantum (solving of Shroedinger equation) approaches
  • New flexible XML-based format for input files
  • Reasonable default values for many parameters, e.g., completely automatic symmetry analysis is available
  • Advanced automatic checking of the input file to prevent misprints in keywords, which can lead to erroneous results ("debug")
  • User can specify values in different units which may be specified in the input file
  • Interaction with user:
  • Input file may have any extension (part of name after dot), which is replaced with '.out'
  • RPM package for Fedora is available
  • Advanced self-extracting installer for Windows
  • Common dialog is used to open files on Windows
  • Bug fixes:
  • Anharmonicity fixed
  • Electronic sum calculation fixed
  • Determination of spherical/oblong/oblate/asymmetric top type for molecule corrected
  • Some memory leaks eliminated
  • Other:
  • Alone tool for...