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Date of this version of the software:    October 11, 2018

WMPack - version 1.0

Yan Zhao
State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan 430070, People's Republic of China
and Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA

Abstract

WMPack is a computer program for generating input files and computing electronic energies by the WMS, W2X, W3X, and W3X-L multilevel methods. To use the WMS or W2X method in WMPack, one needs the Molpro program, and to use the W3X or W3X-L method in WMPack, one needs the Molpro and MRCC programs. A WMPack license is available free of charge.

Key Reference

"Extrapolation of High-Order Correlation Energies: The WMS Model," Y. Zhao, L. Xia, X. Liao, Q. He, M. X. Zhao, and D. G. Truhlar, Physical Chemistry Chemical Physics, online as Advance Article. doi.org/10.1039/C8CP04973D

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