화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.22, 10852-10862, 2004
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. (C) 2004 American Institute of Physics.