Название: Basis Sets in Computational Chemistry Автор: Eva Perlt Издательство: Springer Год: 2021 Формат: ePUB, PDF Страниц: 262 Для сайта:Mirknig.su Размер: 38 mb Язык: English
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.
Methods of Fundamental Solutions in Solid Mechanics Название: Methods of Fundamental Solutions in Solid Mechanics Автор: Hui Wang, Qing-Hua Qin Издательство: Elsevier Год: 2019 Формат: PDF Страниц: 296...
Inorganic Chemistry, Third Edition Название: Inorganic Chemistry, Third Edition Автор: James E. House Издательство: Academic Press Год: 2020 Формат: PDF Страниц: 956 Размер: 31.5 МБ...
Навигация
Вход на сайт
Реклама
Basis Sets in Computational Chemistry 
