Theoretical and Computational Chemistry

LICHEM 1.1: Recent Improvements and New Capabilities

Authors

Abstract

This new version of LICHEM comprises several new capabilities including a hybrid--parallel implementation of the quadratic string method coupled with restrained MM environment optimization, point-charge and multipolar long--range electrostatic corrections via QM/MM--LREC, a new implementation of QM/GEM and several minor improvements.

Content

Thumbnail image of LICHEM1_1.pdf

Supplementary material

Thumbnail image of SI-LICHEM-1.1.pdf
SI-LICHEM-1.1