EzReson v3.0

EzReson version 3.0 (May 2022)
-- A program for resonance analysis of a DFT wave function
Written by Yang WANG (yangwang@yzu.edu.cn)
Copyright 2021 Yang Wang

Ezreson v2.0.1

The following major new features are included in this new version:

1. Enumeration of all possible Clar structures (with a maximum number of sextets) and all possible Clar resonators (with a variable number of sextets) for pi conjugate compounds

2. Resonance analysis based on the Clar resonators for pi conjugate compounds

3. Energy partitioning of the one-electron energy of each Clar resonator into the contributions from Clar sextets and C=C bonds

EzReson v1.1.4

Apart from some bug fixes, the following major new features are included in the 1.1.4 version:

1. Enumeration and resonance analysis of Kekulé structures of pi conjugate compounds

2. A new job type, ENUM, for sole enumeration of all Kekulé structures

3. Automatic selection of the pi-LMOs using only the keyword PI

4. Specification of LMOs and atoms using MATLAB colon syntax

EzReson v0.1

An archived file for EzReson version 0.1