Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

scientific article published in September 2014

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1039/C4CP02617A
P698PubMed publication ID25099283
P5875ResearchGate publication ID264644573

P50authorJan ŘezáčQ42865474
Pavel HobzaQ17227451
P2093author name stringLucia Demovičová
P2860cites workCCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT MethodsQ40295921
Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration InteractionQ40302903
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?Q40303956
A computational study of the LiH dimerQ47313079
A fifth-order perturbation comparison of electron correlation theoriesQ55981123
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent ComplexesQ58445083
CCSDT and CCSD(T) calculations on model H-bonded and stacked complexesQ58445505
Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculationsQ58445773
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogenQ26778446
Explicitly correlated Wn theory: W1-F12 and W2-F12Q28263240
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictionsQ28268569
W3 theory: robust computational thermochemistry in the kJ/mol accuracy rangeQ28273304
The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methodsQ28303384
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsQ29039690
Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations?Q33517718
Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems.Q40295544
P433issue36
P407language of work or nameEnglishQ1860
P304page(s)19115-19121
P577publication date2014-09-01
P1433published inPhysical Chemistry Chemical PhysicsQ3018671
P1476titleEvaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes
P478volume16

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cites work (P2860)
Q40857089An accurate benchmark description of the interactions between carbon dioxide and polyheterocyclic aromatic compounds containing nitrogen
Q30978371Extensions and applications of the A24 data set of accurate interaction energies

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