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Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2016, Volume 12, Issue 10, pp. 4778 - 4792
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2018, Volume 14, Issue 6, pp. 3053 - 3070
We investigate the effect of adding midbond basis functions on the performance of various conventional and explicitly correlated (F12) estimates of complete... 
AUXILIARY BASIS-SETS | WATER CLUSTERS | MOLECULAR CALCULATIONS | EXTRAPOLATION TECHNIQUES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | HIGH-ACCURACY BENCHMARK | BINDING-ENERGIES | NONCOVALENT INTERACTIONS | BASIS-SET CONVERGENCE
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2018, Volume 14, Issue 6, pp. 3053 - 3070
We investigate the effect of adding midbond basis functions on the performance of various conventional and explicitly correlated (F12) estimates of complete... 
Benchmarks | Scaling | Correlation | Databases | Basis functions | Computing time
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2019, Volume 151, Issue 11, p. 114105
The performance of Møller-Plesset perturbation theory methods for describing intermolecular interaction energies has been investigated with the focus on... 
ACCURATE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | BENCHMARK CALCULATIONS | NONCOVALENT INTERACTIONS | CCSD(T) | COUPLED-CLUSTER | GAUSSIAN-BASIS SETS | MP2 | Perturbation theory | Correlation | Decomposition
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 08/2018, Volume 706, pp. 328 - 333
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary... 
LARGE WATER CLUSTERS | ACCURATE | BENCHMARK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | LARGE SYSTEMS | DECOMPOSITION ANALYSIS | SIMULATIONS | BASIS-SET | 3-BODY | FUNCTIONAL TIGHT-BINDING | Proteins | Analysis | Methods | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 7, p. 070901
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2009, Volume 113, Issue 43, pp. 11580 - 11585
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 13, pp. 134318 - 134318-10
The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied... 
THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | SYSTEMS | BENCHMARK CALCULATIONS | DENSITY-FUNCTIONAL THEORY | DIMERS | DER-WAALS INTERACTIONS | BINDING | Naphthalenes - chemistry | Models, Molecular | Thermodynamics | Quantum Theory | Models, Chemical | Dimerization
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2018, Volume 122, Issue 10, pp. 2801 - 2808
Semiempirical quantum mechanical (QM) methods with corrections for noncovalent interactions provide a favorable combination of accuracy and computational... 
AM1 | BENCHMARK | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NDDO APPROXIMATIONS | CHEMISTRY, PHYSICAL | OPTIMIZATION | NONCOVALENT INTERACTIONS | PARAMETERS | IDENTIFICATION | DFTB3
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, p. 5038
  Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this... 
Accuracy | Approximations | Benchmarks | Quantum physics
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 10/2017, Volume 1117, pp. 150 - 161
The study establishes the best method for each system, using interactions in 2-butene dimers, between 2-butene and butane and in butane dimers, as the smallest... 
Benchmark | CCSD(T) calculations | Alkanes | Alkenes | DFT calculations | Double bond | TRANS-FATTY-ACIDS | BENZENE DIMER | THERMOCHEMICAL KINETICS | CORRELATED MOLECULAR CALCULATIONS | CHEMISTRY, PHYSICAL | NONCOVALENT INTERACTIONS | SET MODEL CHEMISTRY | DENSITY-FUNCTIONAL THEORY | PI-PI INTERACTIONS | CENTER-DOT-PI | GAUSSIAN-BASIS SETS | Butane | Butylene | Analysis | Methods | Bonds
Journal Article
Acta Crystallographica Section A, ISSN 2053-2733, 05/2019, Volume 75, Issue 3, pp. 448 - 464
The Fourier transform method for analytical determination of the two‐center Coulomb integrals needed for evaluation of the electrostatic interaction energies... 
electrostatic interaction energy | charge density | pseudoatom model | Fourier transform | Löwdin α‐function | Evaluation | Fourier transforms | Benchmarks | Mathematics | Electrostatic properties | Floating | Charge distribution | Monomers | Microprocessors | Mathematical analysis | Integrals | Multipoles | FORTRAN | Dimers | Electron density
Journal Article