Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. II. N2, O2, F2, and Ne2

✍ Scribed by Viktor Bezugly; Pawel Wielgus; Miroslav Kohout; Frank R. Wagner

• Publisher: John Wiley and Sons
• Year: 2010
• Tongue: English
• Weight: 928 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21519

✦ Synopsis

Electron localizability indicators ELI-D and ELIA based on the electron pair density are studied for the correlated ground-state wavefunctions of N 2 , O 2 , F 2 , and Ne 2 diatomics. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations to investigate the local effect of electron correlation on the extent of electron localizability in position space determined by the two indicators. The results are complemented by calculations of effective bond order, vibrational frequency, and Laplacian of the electron density at the bond midpoint. It turns out that for O 2 and F 2 , the reliable topology of ELI-D is obtained only at the correlated level of theory.