Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

On the importance of vibrational contributions to small-angle optical rotation: Fluoro-oxirane in gas phase and solution

(2009) Thomas Bondo Pedersen et al.   JOURNAL OF CHEMICAL PHYSICS

Design Rules for Donors in Bulk-Heterojunction Tandem Solar Cells?Towards 15 % Energy-Conversion Efficiency

(2008) G. Dennler et al.   ADVANCED MATERIALS

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

(2008) I. Røeggen et al.   JOURNAL OF CHEMICAL PHYSICS

Method specific Cholesky decomposition: Coulomb and exchange energies

(2008) Linus Boman et al.   JOURNAL OF CHEMICAL PHYSICS

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

The augmented Roothaan–Hall method for optimizing Hartree–Fock and Kohn–Sham density matrices

(2008) Stinne Høst et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

(2008) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations

(2008) M. Pitoňák et al.   Journal of Chemical Theory and Computation

Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations

(2008) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative

(2008) Kristýna Pluháčková et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Variation of polarizability in the [4n + 2] annulene series: from [22]- to [66]-annulene

(2008) Inmaculada García Cuesta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS