Full configuration interaction benchmarking of coupled-cluster models for the lowest singlet energy surfaces of N2

Helena Larsen, Jeppe Olsen, Poul Jørgensen, +1

The Journal of Chemical Physics

Cluster ComputingEngineeringComputational ChemistryChemistryPotential-energy Curves +19

Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations

Helena Larsen, Jeppe Olsen, Christof Hättig, +2

The Journal of Chemical Physics

EngineeringFull Configuration InteractionComputational ChemistrySpectra-structure CorrelationMany-body Problem +15

Triplet excitation energies in full configuration interaction and coupled-cluster theory

Helena Larsen, Kasper Hald, Jeppe Olsen, +1

The Journal of Chemical Physics

Localized Excited StateEngineeringExcitation Energy TransferFull Configuration InteractionComputational Chemistry +14

Direct optimization of the AO density matrix in Hartree–Fock and Kohn–Sham theories

Trygve Helgaker, Helena Larsen, Jeppe Olsen, +1

Chemical Physics Letters

Spectral TheoryEngineeringPhysicsNatural SciencesQuantum Field Theory +6

The effect of intermolecular interactions on the electric properties of helium and argon. I. <i>Ab initio</i> calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2

Christof Hättig, Helena Larsen, Jeppe Olsen, +4

The Journal of Chemical Physics

Charge ExcitationsEngineeringComputational ChemistryChemistryElectronic Structure +18

Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF

Asger Halkier, Helena Larsen, Jeppe Olsen, +1

The Journal of Chemical Physics

EngineeringComputational ChemistryChemistryElectronic StructureMolecular Dynamics +15

Hartree–Fock and Kohn–Sham atomic-orbital based time-dependent response theory

Helena Larsen, Poul Joørgensen, Jeppe Olsen, +1

The Journal of Chemical Physics

Quantum DynamicEngineeringComputational ChemistryElectronic StructureMolecular Dynamics +16

The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients

Henrik Koch, Christof Hättig, Helena Larsen, +4

The Journal of Chemical Physics

EngineeringChemistryPhysical PropertyElectronic StructureSpectroscopic Property +16

Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree–Fock theory

Helena Larsen, Trygve Helgaker, Jeppe Olsen, +1

The Journal of Chemical Physics

EngineeringComputational ChemistryChemistryGeometrical DerivativesElectronic Structure +18

Direct optimization of the atomic-orbital density matrix using the conjugate-gradient method with a multilevel preconditioner

Helena Larsen, Jeppe Olsen, Poul Jørgensen, +1

The Journal of Chemical Physics

EngineeringPhysicsBasis SetsNatural SciencesApplied Physics +12