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Electron localizability indicators based on the parallel-spin electron pair density (ELI–D) and the antiparallel-spin electron pair density (ELIA) are studied for the correlated ground-state wavefunctions of Li2, Be2, B2, and C2 diatomic molecules. 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 functionals. 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 Li2, B2, and C2 the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]

Electron localizability indicators based on the parallel-spin electron pair density (ELI–D) and the antiparallel-spin electron pair density (ELIA) are studied for the correlated ground-state wavefunctions of Li2, Be2, B2, and C2 diatomic molecules. 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 functionals. 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 Li2, B2, and C2 the reliable topology of ELI–D is obtained only at the correlated level of theory. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010 [ABSTRACT FROM AUTHOR]

Electron localizability indicators based on the same-spin electron pair density and the opposite-spin electron pair density are studied for correlated wavefunctions of the argon atom. Different basis sets and reference spaces are used for the multireference configuration interaction method following the complete active space calculations aiming at the understanding of the effect of local electron correlation when approaching the exact wavefunction. The populations of the three atomic shells of Ar atom in real space are calculated for each case. © 2007 Wiley Periodicals, Inc. J Comput Chem 29: 1198–1207, 2008 [ABSTRACT FROM AUTHOR]