6533b85dfe1ef96bd12be05f
RESEARCH PRODUCT
Accurate ab initio density fitting for multiconfigurational self-consistent field methods
Thomas Bondo PedersenHenrik KochBjörn O. RoosRoland LindhAlfredo Sánchez De MerásFrancesco Aquilantesubject
PhysicsBasis (linear algebra)Field (physics)Ab initioGeneral Physics and AstronomyElectronUNESCO::FÍSICA::Química físicaPhysics and Astronomy (all)Ab initio quantum chemistry methodsComputational chemistryOrganic compoundsDensity functional theorySCF calculationsDensity functional theoryComplete active spaceStatistical physicsAb initio calculationsPhysical and Theoretical ChemistryAb initio calculations ; Density functional theory ; Organic compounds ; SCF calculations:FÍSICA::Química física [UNESCO]Cholesky decompositiondescription
Using Cholesky decomposition and density fitting to approximate the electron repulsion integrals, an implementation of the complete active space self-consistent field (CASSCF) method suitable for large-scale applications is presented. Sample calculations on benzene, diaquo-tetra- μ -acetato-dicopper(II), and diuraniumendofullerene demonstrate that the Cholesky and density fitting approximations allow larger basis sets and larger systems to be treated at the CASSCF level of theory with controllable accuracy. While strict error control is an inherent property of the Cholesky approximation, errors arising from the density fitting approach are managed by using a recently proposed class of auxiliary basis sets constructed from Cholesky decomposition of the atomic electron repulsion integrals. © 2008 American Institute of Physics.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2008-01-01 |