Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations

J Chem Phys. 2010 May 28;132(20):204105. doi: 10.1063/1.3431622.

Abstract

Decomposing the Hartree-Fock one-electron density matrix and a virtual pseudodensity matrix, we obtain an orthogonal set of normalized molecular orbitals with local character to be used in post-Hartree-Fock calculations. The applicability of the procedure is illustrated by calculating CCSD(T) energies and CCSD molecular properties in reduced active spaces.