Basis sets in computational chemistry / Eva Perlt, editor.
2021
QD39.3.E46
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Details
Title
Basis sets in computational chemistry / Eva Perlt, editor.
ISBN
9783030672621 (electronic bk.)
303067262X (electronic bk.)
9783030672614 (print)
3030672611
303067262X (electronic bk.)
9783030672614 (print)
3030672611
Published
Cham, Switzerland : Springer, [2021]
Language
English
Description
1 online resource (vii, 255 pages) : illustrations (some color)
Item Number
10.1007/978-3-030-67262-1 doi
Call Number
QD39.3.E46
Dewey Decimal Classification
542/.85
Summary
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.
Note
Includes index.
Access Note
Access limited to authorized users.
Source of Description
Online resource; title from PDF title page (SpringerLink, viewed May 11, 2021).
Added Author
Perlt, Eva, editor.
Series
Lecture notes in chemistry ; 107. 0342-4901
Available in Other Form
Print version: 9783030672614
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Table of 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.
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.