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Fully Automated Implementation of the Incremental Scheme for Correlation Energies
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Joachim Friedrich
Published/Copyright:
May 10, 2010
Abstract
The applicability and performance of a fully automated implementation of the incremental scheme for the evaluation of correlation contributions in wavefunction-based quantum chemical calculations on large molecules is briefly reviewed and a typical example from organic chemistry is discussed in more detail. The accuracy of relative energies is analyzed for various water hexamers at the CCSD(T)/aug-cc-pVDZ level. Furthermore the accuracy of the potential energy surface of octane is analyzed at the CCSD level of theory. Finally, CCSD(T)/aug-cc-pVTZ calculations with 1656 basis functions in C1 symmetry are reported for (H2O)18, where a full calculation is infeasible within reasonable time.
Keywords: Incremental Scheme; Bethe-Goldstone Expansion
Published Online: 2010-5-10
Published in Print: 2010-4-1
© by Oldenbourg Wissenschaftsverlag, Köln, Germany
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Articles in the same Issue
- Preface
- A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations
- An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
- Density-Functional Theory with Orbital-Dependent Functionals: Exact-exchange Kohn-Sham and Density-Functional Response Methods
- Electron Structure Quantum Monte Carlo
- First-Principles Calculation of Electronic Excitations in Solids with SPEX
- Development of a Wavefunction-based Ab Initio Method for Metals Applying the Method of Increments
- Recent Advances in Explicitly Correlated Coupled-Cluster Response Theory for Excited States and Optical Properties
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- A Quasirelativistic Two-component Density Functional and Hartree-Fock Program
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