A simple and efficient CCSD(T)-F12 approximation

scientific article published on 01 December 2007

A simple and efficient CCSD(T)-F12 approximation is …
instance of (P31):
scholarly articleQ13442814

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P356DOI10.1063/1.2817618
P698PubMed publication ID18081383

P50authorHans-Joachim WernerQ46219796
P2093author name stringGerald Knizia
Thomas B Adler
P433issue22
P407language of work or nameEnglishQ1860
P304page(s)221106
P577publication date2007-12-01
P1433published inJournal of Chemical PhysicsQ900472
P1476titleA simple and efficient CCSD(T)-F12 approximation
P478volume127

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cites work (P2860)
Q91473831A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
Q90590105Alpha-Carbonic Acid Revisited: Carbonic Acid Monomethyl Ester as a Solid and its Conformational Isomerism in the Gas Phase
Q91528852Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
Q91845660Assessment of the DLPNO Binding Energies of Strongly Noncovalent Bonded Atmospheric Molecular Clusters
Q47236883Atmospheric autoxidation is increasingly important in urban and suburban North America
Q41832810Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance.
Q85640062Benchmarking the lithium-thiophene complex
Q42261808Bypassing the Kohn-Sham equations with machine learning
Q38763871Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms
Q38939712DFT Methods to Study the Reaction Mechanism of Iridium-Catalyzed Hydrogenation of Olefins: Which Functional Should be Chosen?
Q103017272Directed Gas Phase Formation of the Elusive Silylgermylidyne Radical (H3SiGe, X2A'')
Q50299872Directed gas phase formation of silicon dioxide and implications for the formation of interstellar silicates.
Q90447429Discovery of two new magnesium-bearing species in IRC+10216: MgC3N and MgC4H
Q92632705Equilibrium Structures of the Phosphorus Trihalides PF3 and PCl3, and the Phosphoranes PH3F2, PF5, PCl3F2, and PCl5
Q82330476Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations
Q39300106Formation of the prebiotic molecule NH2CHO on astronomical amorphous solid water surfaces: accurate tunneling rate calculations.
Q91938509Gas-Phase Synthesis of 3-Vinylcyclopropene via the Crossed Beam Reaction of the Methylidyne Radical (CH; X2Π) with 1,3-Butadiene (CH2CHCHCH2; X1Ag)
Q33628979High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.
Q36357314Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry.
Q35608954Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity
Q64928923Intermolecular Interaction in Methylene Halide (CH2F2, CH2Cl2, CH2Br2 and CH2I2) Dimers.
Q84372900Intermolecular interactions in weak donor-acceptor complexes from symmetry-adapted perturbation and coupled-cluster theory: tetracyanoethylene-benzene and tetracyanoethylene-p-xylene
Q78946223Kinetics of the Toluene Reaction with OH Radical
Q90055712Low-order many-body interactions determine the local structure of liquid water
Q92647468Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical-radical reactions
Q44511675Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
Q48185270On the Formation of N3 H3 Isomers in Irradiated Ammonia Bearing Ices: Triazene (H2 NNNH) or Triimide (HNHNNH).
Q44960823Perturbative correction for the basis set incompleteness error of complete-active-space self-consistent field
Q92923536Phase Transition of Ice at High Pressures and Low Temperatures
Q99585068Quantitative Dynamics of the N2O + C2H2 → Oxadiazole Reaction: A Model for 1,3-Dipolar Cycloadditions
Q41175471Quantum dynamics of CO-H₂ in full dimensionality
Q39154415Quantum tunneling during interstellar surface-catalyzed formation of water: the reaction H + H2O2 → H2O + OH.
Q58568342The diamine cation is not a chemical example where density functional theory fails
Q42956781Theoretical insights into the nature of halogen bonding in prereactive complexes.
Q53600203Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach.
Q92746107Toward Elimination of Discrepancies between Theory and Experiment: Anharmonic Rotational-Vibrational Spectrum of Water in Solid Noble Gas Matrices
Q46560009Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products

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