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. © 2010 American Institute of Physics.

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

Koch, Henrik
;
2010

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. © 2010 American Institute of Physics.
2010
Physics and Astronomy (all); Physical and Theoretical Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/69804
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