Basis sets in computational chemistry / Eva Perlt, editor.

Format
Book
Language
English
Εdition
1st ed. 2021.
Published/​Created
  • Cham, Switzerland : Springer, [2021]
  • ©2021
Description
1 online resource (VII, 255 p. 86 illus., 64 illus. in color.)

Details

Subject(s)
Editor
Series
Lecture notes in chemistry ; 107. [More in this series]
Summary note
This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful as a guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods. .
Notes
Includes index.
Source of description
Description based on print version record.
Contents
  • An Introduction and Overview of Basis Sets for Molecular and Solid-state Calculations
  • Slater-type Orbitals
  • Local Orbitals in Quantum Chemistry
  • An introduction to discretization error analysis for computational chemists
  • Basis Sets for Correlated Methods
  • Gaussian Basis Sets for Solid State Calculations
  • Basis Sets for Heavy Atoms
  • Adaptable Gaussian Bases for Quantum Dynamics of the Nuclei.
ISBN
3-030-67262-X
OCLC
1250314232
Doi
  • 10.1007/978-3-030-67262-1
Statement on language in description
Princeton University Library aims to describe library materials in a manner that is respectful to the individuals and communities who create, use, and are represented in the collections we manage. Read more...
Other views
Staff view

Supplementary Information