A configuration interaction correction on top of pair coupled cluster doubles
Artur Nowak, Katharina Bogusławski
Abstract
dimers and various di- and triatomic actinide-containing compounds. In general, the proposed CI methods considerably improve spectroscopic constants compared to the conventional CCSD approach, provided a Davidson correction is included in the theoretical model. At the same time, their accuracy lies between those of the linearized frozen pCCD and frozen pCCD variants.
Topics & Concepts
GeminalCoupled clusterFull configuration interactionConfiguration interactionA priori and a posterioriStatistical physicsTriatomic moleculeChemistryCluster (spacecraft)Electronic correlationBenchmark (surveying)Computational chemistryPhysicsQuantum mechanicsComputer scienceExcited stateMoleculeStereochemistryPhilosophyGeographyProgramming languageEpistemologyGeodesyAdvanced NMR Techniques and ApplicationsAdvanced Chemical Physics StudiesAdvanced Condensed Matter Physics