Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations.
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.
Sánchez de Merás
Alfredo M J
AM
Institute of Molecular Science, University of Valencia, E-46980 Paterna (Valencia), Spain. alfredo.sanchez@uv.es
Koch
Henrik
H
Cuesta
Inmaculada García
IG
Boman
Linus
L