General biorthogonal projected bases as applied to second-order Møller-Plesset perturbation theory.
With low-order scaling correlated wave function theories in mind, we present second quantization formalism as well as biorthonormalization procedures for general--singular or nonsingular--bases. Of particular interest are the so-called projected atomic orbital bases, which are obtained from a set of atom-centered functions and feature a separation of occupied and virtual spaces. We demonstrate the formalism by deriving and implementing second-order Møller-Plesset perturbation theory in it, and discuss the convergence and preconditioning of the iterative amplitude equations in detail.
Weijo
Ville
V
Lundbeck Foundation Center for Theoretical Chemistry, Department of Chemistry, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
Manninen
Pekka
P
Jørgensen
Poul
P
Christiansen
Ove
O
Olsen
Jeppe
J
D000465:Algorithms; D000473:Alkanes / Q000737:chemistry; D003198:Computer Simulation; D004583:Electrons; D011789:Quantum Theory
D000473:Alkanes