Ab initio, density functional theory, and semi-empirical calculations.
Methods Mol Biol
; 924: 3-27, 2013.
Article
de En
| MEDLINE
| ID: mdl-23034743
ABSTRACT
This chapter introduces the theory and applications of commonly used methods of electronic structure calculation, with particular emphasis on methods applicable for modelling biomolecular systems. This chapter is sectioned as follows. We start by presenting ab initio methods, followed by a treatment of density functional theory (DFT) and some recent advances in semi-empirical methods. Treatment of excited states as well as basis sets are also presented.
Texte intégral:
1
Collection:
01-internacional
Base de données:
MEDLINE
Sujet principal:
Théorie quantique
Langue:
En
Journal:
Methods Mol Biol
Sujet du journal:
BIOLOGIA MOLECULAR
Année:
2013
Type de document:
Article
Pays d'affiliation:
Finlande