6533b7d3fe1ef96bd1261406
RESEARCH PRODUCT
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky decompositions
Thomas Bondo PedersenHenrik KochAlfredo Sánchez De Merássubject
PolarisabilityChemistryUNESCO::FÍSICAGeneral Physics and AstronomyComputational physicsDipolePhysics and Astronomy (all)Coupled clusterCoupled cluster calculationsFullerene compoundsOptical rotation ; Coupled cluster calculations ; Organic compounds ; Polarisability ; Fullerene compoundsComputational chemistryPolarizability:FÍSICA [UNESCO]Convergence (routing)Organic compoundsOptical rotationPhysical and Theoretical ChemistryLinear response theoryOptical rotationBasis setCholesky decompositiondescription
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. Alfredo.Sanchez@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-01-01 |