Molecular properties and basis set quality: An approach based on information theory

✍ Scribed by G. Maroulis; M. Sana; G. Leroy

• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 557 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190106

✦ Synopsis

Abstract

Information theory can be used to evaluate the quality of a wave function by considering its ability to give values for some observables as close as possible to the experimental ones. A new method for improving the quality of a wave function is proposed. This paper deals exclusively with the HF (X ^1^∑^+^) molecule.