Quacpac TK 1.9.3

New features

  • A new class, OEAM1, has been added to provide AM1-like semi-empirical method functionality.

  • A new class, OEAM1Options, has been added to set up OEAM1 calculation options.

  • A new class, OEAM1Results, has been added to obtain OEAM1 calculation results.

  • The class OETautomerOptions now exposes settings to allow control of Kekule results, clearing of coordinates, and the degree of carbon hybridization.

Documentation changes

  • An example that displays obtaining Wiberg bond orders from an AM1 calculation has been added.