Electron localizability indicators ELI and ELIA: the case of highly correlated wavefunctions for the argon atom.
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.
Bezugly
Viktor
V
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden, Germany. bezugly@cpfs.mpg.de
Wielgus
Pawel
P
Wagner
Frank R
FR
Kohout
Miroslav
M
Grin
Yuri
Y