Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions.
The information gained in the context of extrapolating the correlation energy by intrinsic scaling is used to shorten the full configurational expansions of electronic wave function without compromising their chemical accuracy. The truncations are accomplished by judiciously limiting the participation of the ranges of predetermined approximate sets of natural orbitals in the various excitation categories.
Bytautas
Laimutis
L
Department of Chemistry and Ames Laboratory/USDOE, Iowa State University, Ames, IA 50011, USA.
Ruedenberg
Klaus
K