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Computational Chemistry

Wai-Kee Li, Gong-Du Zhou, and Thomas Chung Wai Mak

in Advanced Structural Inorganic Chemistry

Published in print:
2008
Published Online:
May 2008
ISBN:
9780199216949
eISBN:
9780191711992
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/acprof:oso/9780199216949.003.0005
Subject:
Physics, Crystallography: Physics

This chapter first discusses the difference between semi-empirical and ab initio methods, then devotes most of the remaining pages to ab initio calculations. Each ab initio calculation is defined by ... More


Chemical Dynamics and Social Dynamics in Berlin and Manchester

Mary Jo Nye

in Michael Polanyi and His Generation: Origins of the Social Construction of Science

Published in print:
2011
Published Online:
September 2013
ISBN:
9780226610634
eISBN:
9780226610658
Item type:
chapter
Publisher:
University of Chicago Press
DOI:
10.7208/chicago/9780226610658.003.0005
Subject:
History, History of Science, Technology, and Medicine

This chapter focuses on the collaborative work between Polanyi and Eyring, which made an enduring contribution in defining and defending the use of the “semi-empirical method” in theoretical ... More


Self-consistent Field Orbital Methods

Jochen Autschbach

in Quantum Theory for Chemical Applications: From Basic Concepts to Advanced Topics

Published in print:
2020
Published Online:
February 2021
ISBN:
9780190920807
eISBN:
9780197508350
Item type:
chapter
Publisher:
Oxford University Press
DOI:
10.1093/oso/9780190920807.003.0008
Subject:
Chemistry, Quantum and Theoretical Chemistry

This chapter discusses the concepts underlying the Hartree-Fock (HF) electronic structure method. First, it is shown how the energy expectation value is calculated for a Slater determinant (SD) ... More


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