A simple and efficient dispersion correction to the Hartree–Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error-Reference-Cited by-同舟云学术

A simple and efficient dispersion correction to the Hartree–Fock theory (2): Incorporation of a geometrical correction for the basis set superposition error

Published:2015-10 Issue:19 Volume:25 Page:4179-4184
ISSN:0960-894X
Container-title:Bioorganic & Medicinal Chemistry Letters
language:en
Short-container-title:Bioorganic & Medicinal Chemistry Letters

Author:

Yoshida Tatsusada,Hayashi Takahisa,Mashima Akira,Chuman Hiroshi

Funder

Ministry of Education, Culture, Sports, Science, and Technology

Publisher

Elsevier BV

Subject

Organic Chemistry,Clinical Biochemistry,Drug Discovery,Pharmaceutical Science,Molecular Biology,Molecular Medicine,Biochemistry

Reference26 articles.

1. Importance of Dispersion and Electron Correlation in ab Initio Protein Folding

2. Exploring chemistry with the fragment molecular orbital method

3. Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

4. Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A simple and efficient dispersion correction to the Hartree–Fock theory (3): A comprehensive performance comparison of HF-Dtq with MP2 and DFT-Ds;Bioorganic & Medicinal Chemistry Letters;2016-01

2. Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources;ChemistryOpen;2015-11-25