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.
Cite UNEX as
2023-03-23: Fixed determination of free cores in FreeBSD 2023-03-22: Implemented control parameters for the THERMO command 2023-03-10: Started documentation of TRJXYZ=EDTERMS 2023-03-08: TRJXYZ described in the manual 2023-03-04: TRJXYZ=EDTERMS: print header for the table with comparison of new and old ED terms. 2023-03-03: TRJXYZ=EDTERMS: implemented CmpOldTerms 2023-03-03: TRJXYZ=EDTERMS: calculate and print progress 2023-02-28: TRJXYZ=EDTERMS: reimplemented conv testing for symmetry groups 2023-02-25: Increased timeout for memcheck 2023-02-24: In TRJXYZ=EDTERMS reimplemented convergence points