A Tutorial on XMVB

Fuming Ying, Chen Zhou, Avital Shurki, David Danovich, Thijs Stuyver, Benoît Braïda, Wei Wu

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

Xiamen Valence Bond (XMVB) is a quantum electronic structure software focusing on ab initio nonorthogonal valence bond (VB) computation. Various ab initio VB methods are implemented in the XMVB package, including “classical” VB methods such as VBSCF, BOVB, VBCI and VBPT2, “modern” VB methods such as SCGVB, as well as molecular orbital-based BLW method. In this chapter, a tutorial on XMVB, explaining step-by-step how to run an ab initio VB calculation, will be provided. The chapter starts with information on how to install the XMVB package and how to configure the computing environment. This is followed by a brief description of the structure and content of the input and output files. Finally, seven illustrative examples are provided with more detailed practical guidelines. These examples involve the calculations of bonding energies, resonance energies, energy gaps and reaction barriers, all of which are important quantities of interest in theoretical/quantum chemistry.

Original languageAmerican English
Title of host publicationComprehensive Computational Chemistry, First Edition
Subtitle of host publicationVolume 1-4
PublisherElsevier
PagesV1-276-V1-310
Volume1
ISBN (Electronic)9780128219782
DOIs
StatePublished - 1 Jan 2023

Bibliographical note

Publisher Copyright:
© 2023 Elsevier Inc. All rights reserved.

Keywords

  • Ab initio
  • Resonance energy
  • Software
  • Tutorial
  • Valence bond theory
  • XMVB

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