6533b857fe1ef96bd12b4d7d
RESEARCH PRODUCT
Analytic gradients for the coupled-cluster singles, doubles, and triples (CCSDT) model
Jürgen GaussJohn F. Stantonsubject
Diagrammatic reasoningCoupled clusterBasis (linear algebra)Computational chemistryBenchmark (computing)General Physics and AstronomyStatistical analysisStatistical physicsPhysical and Theoretical ChemistryAlgebraic numberMathematicsdescription
The first implementation of analytic gradients for the coupled-cluster singles, doubles, triples (CCSDT) model is described. The relevant theoretical expressions are given in a diagrammatic form together with the corresponding algebraic formulas. The computational requirements of CCSDT gradient calculations are discussed and their applicability demonstrated by performing benchmark calculations for molecular geometries with large correlation-consistent basis sets. A statistical analysis of the data reveals that CCSDT and CCSD(T) in most cases perform equally well. The CCSDT calculations thus provide further evidence for the high accuracy of the CCSD(T) approach.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2002-02-01 | The Journal of Chemical Physics |