The <scp>D</scp>alton quantum chemistry program system

Kęstutis Aidas, Celestino Angeli, Keld L. Bak, +80

Wiley Interdisciplinary Reviews Computational Molecular Science

Molecular equilibrium structures from experimental rotational constants and calculated vibration–rotation interaction constants

Filip Pawłowski, Poul Jørgensen, Jeppe Olsen, +4

The Journal of Chemical Physics

EngineeringInteraction ConstantsComputational ChemistryChemistryMolecular Dynamics +16

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory

Martin J. Paterson, Ove Christiansen, Filip Pawłowski, +4

The Journal of Chemical Physics

EngineeringDensity-functional Response TheoryAbsorption SpectroscopyComputational ChemistryChemistry +21

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Jacob Kongsted, Thomas Bondo Pedersen, Mikkel Strange, +6

Chemical Physics Letters

Cluster ScienceEngineeringOptical RotationOptical PropertiesGas Phase +7

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

Sonia Coriani, Stinne Høst, Branislav Jansı́k, +7

The Journal of Chemical Physics

Numerical AnalysisOne-electron Density MatrixEngineeringComputational ChemistryLinear-scaling Implementation +15

Linear-scaling implementation of molecular electronic self-consistent field theory

Paweł Sałek, Stinne Høst, Lea Thøgersen, +9

The Journal of Chemical Physics

Numerical AnalysisElectron DensityNumerical ComputationEngineeringPerturbation Method +12

Accuracy of spectroscopic constants of diatomic molecules from <i>ab initio</i> calculations

Filip Pawłowski, Asger Halkier, Poul Jørgensen, +3

The Journal of Chemical Physics

Diatomic MoleculesEngineeringHarmonic FrequenciesComputational ChemistryChemistry +15

Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3

Kasper Hald, Filip Pawłowski, Poul Jørgensen, +1

The Journal of Chemical Physics

EngineeringStatic PolarizabilitiesComputational ChemistryChemistryElectronic Structure +17

Valence electronic structure of Ti, Cr, Fe and Co in some alloys from Kβ-to-Kα X-ray intensity ratio studies

Filip Pawłowski, M. Polasik, S. Raj, +2

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms

Materials ScienceInorganic ChemistryMagnetic PropertiesMaterials EngineeringEngineering +6

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results

Magdalena Pecul, Filip Pawłowski, Poul Jørgensen, +2

The Journal of Chemical Physics

Coupled Cluster ResultsHigh AccuracyEngineeringPerturbation MethodPhysics +13