UNEX is a program environment for investigation of molecular structure. It has been created by the Vishnevskiy Group. In this project we develop new and existing experimental methods and combine them to increase accuracy and precision of results. At the current stage the full support for the gas electron diffraction (GED) method is provided, from the calibration of instruments and data reduction to the refinement of molecular structure. Additionally, rotational constants can be used solely or in combination with GED data for determination of molecular geometry. See the manual and tutorial for details.
April 14, 2025
A new major version 2.0 of UNEX is released with lots of improvements! Note, in this update the input and output formats have been significantly changed. For consistency, many commands and keywords have also been harmonized and renamed. All details are in the manual. Also in this version appeared a tutorial, which can be useful as a starting point in UNEX mastering.
Development activity
2025-04-22: Keywords adjusted 2025-04-20: Corrected manual 2025-04-19: Manual updated 2025-04-19: Unlocked calc. of ED terms for add. mols from MD 2025-04-18: Reactivated setting convergence window in calc. ED terms 2025-04-18: Manual updated 2025-04-18: Updated install script 2025-04-17: Added a test for calculation of ED terms 2025-04-17: Adjusted keywords 2025-04-15: Tutorial updated
