Optimize molecular geometries easier with MLatom 3.4.0

Published Time:  2024-04-30 18:22:14

MLatom 3.4.0 has been released on 29.03.2024.

This release is a major release with usability improvements:

  • simpler input of xyz coordinates (and other data) directly in the input file.
  • more informative output of geometry optimizations.
  • interface to geomeTRIC package for geometry optimizations.
  • and other improvements related to geometry optimizations.

Contributed to this release: Pavlo O. Dral, Yuxinxin Chen, Fuchun Ge, and Yi-Fan Hou.