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A simple and efficient CCSD(T)-F12 approximation
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cpa.3160100201openalex-snapshot
On the eigenfunctions of many‐particle systems in quantum mechanics
inferredcites →https://doi.org/10.1002/qua.20744openalex-snapshot
Alternative formulation of the matrix elements in MP2‐R12 theory
inferredcites →https://doi.org/10.1002/qua.20991openalex-snapshot
Inclusion of the (T) triples correction into the linear‐r12 corrected coupled‐cluster model CCSD(R12)
inferredcites →https://doi.org/10.1007/bf01375457openalex-snapshot
Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium
inferredcites →https://doi.org/10.1007/s00214-001-0318-6openalex-snapshot
Second-order Møller-Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals
inferredcites →https://doi.org/10.1016/0009-2614(87)80005-2openalex-snapshot
Møller-plesset calculations taking care of the correlation CUSP
inferredcites →https://doi.org/10.1016/0009-2614(92)86093-wopenalex-snapshot
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
inferredcites →https://doi.org/10.1016/0009-2614(92)87034-mopenalex-snapshot
CC-R12, a correlation cusp corrected coupled-cluster method with a pilot application to the Be2 potential curve
inferredcites →https://doi.org/10.1016/j.cplett.2004.07.061openalex-snapshot
Improving on the resolution of the identity in linear R12 ab initio theories
inferredcites →https://doi.org/10.1016/j.cplett.2004.09.041openalex-snapshot
Initiation of explicitly correlated Slater-type geminal theory
inferredcites →https://doi.org/10.1016/j.cplett.2005.10.099openalex-snapshot
Computation of precise two-electron correlation energies with imprecise Hartree–Fock orbitals
inferredcites →https://doi.org/10.1016/s0010-4655(02)00590-8openalex-snapshot
Computation of two-electron Gaussian integrals for wave functions including the correlation factor r12exp(−γr122)
inferredcites →https://doi.org/10.1021/j100377a040openalex-snapshot
MP2-R12 calculations on the relative stability of carbocations
inferredcites →https://doi.org/10.1039/b204199popenalex-snapshot
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
inferredcites →https://doi.org/10.1039/b507781hopenalex-snapshot
Analysis of the errors in explicitly correlated electronic structure theory
inferredcites →https://doi.org/10.1039/b617230jopenalex-snapshot
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets
inferredcites →https://doi.org/10.1063/1.1367373openalex-snapshot
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
inferredcites →https://doi.org/10.1063/1.1445115openalex-snapshot
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
inferredcites →https://doi.org/10.1063/1.1461814openalex-snapshot
Explicitly correlated second-order Møller–Plesset methods with auxiliary basis sets
inferredcites →https://doi.org/10.1063/1.1594713openalex-snapshot
Density fitting in second-order linear-r12 Møller–Plesset perturbation theory
inferredcites →https://doi.org/10.1063/1.1727605openalex-snapshot
Cusp Conditions for Molecular Wavefunctions
inferredcites →https://doi.org/10.1063/1.1742904openalex-snapshot
A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller–Plesset linear-r12 perturbation theory
inferredcites →https://doi.org/10.1063/1.1757439openalex-snapshot
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
inferredcites →https://doi.org/10.1063/1.1780891openalex-snapshot
An explicitly correlated second order Møller-Plesset theory using a frozen Gaussian geminal
inferredcites →https://doi.org/10.1063/1.1850094openalex-snapshot
Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model
inferredcites →https://doi.org/10.1063/1.1999632openalex-snapshot
New correlation factors for explicitly correlated electronic wave functions
inferredcites →https://doi.org/10.1063/1.2150817openalex-snapshot
Explicitly correlated second-order perturbation theory using density fitting and local approximations
inferredcites →https://doi.org/10.1063/1.2173247openalex-snapshot
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
inferredcites →https://doi.org/10.1063/1.2338037openalex-snapshot
A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2
inferredcites →https://doi.org/10.1063/1.2403852openalex-snapshot
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
inferredcites →https://doi.org/10.1063/1.2712434openalex-snapshot
General orbital invariant MP2-F12 theory
inferredcites →https://doi.org/10.1063/1.2751163openalex-snapshot
Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators’ partitionings
inferredcites →https://doi.org/10.1063/1.459921openalex-snapshot
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
inferredcites →https://doi.org/10.1063/1.462569openalex-snapshot
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
inferredcites →https://doi.org/10.1063/1.468266openalex-snapshot
Coupled cluster theory that takes care of the correlation cusp by inclusion of linear terms in the interelectronic coordinates
inferredcites →https://doi.org/10.1063/1.481544openalex-snapshot
Accuracy of atomization energies and reaction enthalpies in standard and extrapolated electronic wave function/basis set calculations
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Automatic mechanism generation for the combustion of advanced biofuels: A case study for diethyl ether
inferred← citeshttps://doi.org/10.1002/qua.21756openalex-snapshot
All‐electron all‐virtual spinor space relativistic coupled‐cluster calculations for molecules of heavy elements using contracted basis set: Prediction of atomization energy of PbH4*
inferred← citeshttps://doi.org/10.1002/qua.23061openalex-snapshot
CCSD(T)‐F12 investigations on HBNH and its isotopologues
inferred← citeshttps://doi.org/10.1002/qua.24355openalex-snapshot
Gaussian basis sets for molecular applications
inferred← citeshttps://doi.org/10.1002/qua.24808openalex-snapshot
Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications
inferred← citeshttps://doi.org/10.1002/qua.25894openalex-snapshot
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
inferred← citeshttps://doi.org/10.1002/qua.25899openalex-snapshot
The performance of explicitly correlated methods for the computation of anharmonic vibrational frequencies
inferred← citeshttps://doi.org/10.1002/qua.26135openalex-snapshot
Optimal diffuse augmented atomic basis sets for extrapolation of the correlation energy
inferred← citeshttps://doi.org/10.1002/qua.26432openalex-snapshot
Influence of H2O and NH3 on the reaction of HO2 with NO in troposphere: Theoretical investigation of HNO3 formation pathways
inferred← citeshttps://doi.org/10.1002/qua.26745openalex-snapshot
SVECV ‐f12: Benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers
inferred← citeshttps://doi.org/10.1002/qua.26848openalex-snapshot
Stereo‐dependent dimerization, boiling points, diffusion coefficients, and dielectric constants of E/Z‐HFO‐1234ze
inferred← citeshttps://doi.org/10.1002/qua.27075openalex-snapshot
Conformational comparison of urea and thiourea near the CCSD ( T ) complete basis set limit
inferred← citeshttps://doi.org/10.1002/qua.27222openalex-snapshot
Bond dissociation energies of the fifth‐row elements ( InI ): A quantum theoretical benchmark study
inferred← citeshttps://doi.org/10.1002/qua.27225openalex-snapshot
The performance of hybrid and F12∗/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations
inferred← citeshttps://doi.org/10.1002/qua.27378openalex-snapshot
Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal
inferred← citeshttps://doi.org/10.1002/slct.202202897openalex-snapshot
Pyrolysis of Trifluoroacetic Acid and Trifluoroacetic Anhydride Studied with Mass Spectrometry and Synchrotron Radiation: Decomposition and Free Radical Formation
inferred← citeshttps://doi.org/10.1002/sstr.70504openalex-snapshot
Efficient Machine Learning Barrier Height and Reaction Enthalpy Corrections for Low‐ and Midlevel Quantum Mechanical Calculations
inferred← citeshttps://doi.org/10.1002/wcms.1168openalex-snapshot
Wavefunction methods for the accurate characterization of water clusters
inferred← citeshttps://doi.org/10.1002/wcms.1297openalex-snapshot
Generalized energy‐based fragmentation approach for modeling condensed phase systems
inferred← citeshttps://doi.org/10.1002/wcms.1371openalex-snapshot
Explicitly correlated local coupled‐cluster methods using pair natural orbitals
inferred← citeshttps://doi.org/10.1002/wcms.1386openalex-snapshot
Reactive molecular dynamics: From small molecules to proteins
inferred← citeshttps://doi.org/10.1002/wcms.1452openalex-snapshot
Recent developments in symmetry‐adapted perturbation theory
inferred← citeshttps://doi.org/10.1002/wcms.1474openalex-snapshot
Multi‐coefficients correlation methods
inferred← citeshttps://doi.org/10.1002/wcms.68openalex-snapshot
Explicitly correlated electronic structure theory from R12/F12 ansätze
inferred← citeshttps://doi.org/10.1002/wcms.70025openalex-snapshot
Machine Learning Transition State Geometries and Applications in Reaction Property Prediction
inferred← citeshttps://doi.org/10.1002/wcms.82openalex-snapshot
Molpro: a general‐purpose quantum chemistry program package
inferred← citeshttps://doi.org/10.1007/128_2014_550openalex-snapshot
Photoionization Spectroscopy of Nucleobases and Analogues in the Gas Phase Using Synchrotron Radiation as Excitation Light Source
inferred← citeshttps://doi.org/10.1007/978-3-030-66792-4_3openalex-snapshot
PAMOP2: State-of-the-Art Computations for Atomic, Molecular and Optical Processes
inferred← citeshttps://doi.org/10.1007/978-3-031-37196-7_6openalex-snapshot
Data Quality, Data Sampling and Data Fitting: A Tutorial Guide for Constructing Full-Dimensional Accurate Potential Energy Surfaces (PESs) of Molecules and Reactions
inferred← citeshttps://doi.org/10.1007/978-3-319-02165-2_16openalex-snapshot
Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters
inferred← citeshttps://doi.org/10.1007/978-3-319-39193-9_16-1openalex-snapshot
Ab Initio Calculations
inferred← citeshttps://doi.org/10.1007/978-3-319-42913-7_55-1openalex-snapshot
Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase)
inferred← citeshttps://doi.org/10.1007/978-3-319-44677-6_55openalex-snapshot
Water: Many-Body Potential from First Principles (From the Gas to the Liquid Phase)
inferred← citeshttps://doi.org/10.1007/978-3-319-49032-8_2openalex-snapshot
Theoretical Backgrounds of Interaction-induced Theory
inferred← citeshttps://doi.org/10.1007/978-3-319-95843-9_23openalex-snapshot
Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures
inferred← citeshttps://doi.org/10.1007/978-3-642-28445-8_14openalex-snapshot
Explicitly correlated wave functions: summary and perspective
inferred← citeshttps://doi.org/10.1007/978-3-642-28554-7_21openalex-snapshot
Electronic Properties of Iron Sites and Their Active Forms in Porphyrin-Type Architectures
inferred← citeshttps://doi.org/10.1007/978-90-481-2853-2_14openalex-snapshot
Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules
inferred← citeshttps://doi.org/10.1007/978-90-481-2885-3_10openalex-snapshot
Multireference R12 Coupled Cluster Theory
inferred← citeshttps://doi.org/10.1007/978-90-481-2885-3_20openalex-snapshot
Explicitly Correlated Coupled-Cluster Theory
inferred← citeshttps://doi.org/10.1007/s00214-010-0733-7openalex-snapshot
Accurate computational thermochemistry from explicitly correlated coupled-cluster theory
inferred← citeshttps://doi.org/10.1007/s00214-010-0818-3openalex-snapshot
Overcoming systematic DFT errors for hydrocarbon reaction energies
inferred← citeshttps://doi.org/10.1007/s00214-011-1070-1openalex-snapshot
Explicitly correlated wave functions: summary and perspective
inferred← citeshttps://doi.org/10.1007/s00214-012-1132-zopenalex-snapshot
A distributed point polarizable force field for carbon dioxide
inferred← citeshttps://doi.org/10.1007/s00214-013-1407-zopenalex-snapshot
Improved accuracy benchmarks of small molecules using correlation consistent basis sets
inferred← citeshttps://doi.org/10.1007/s00214-013-1413-1openalex-snapshot
MULTIMODE calculations of the infrared spectra of H 7 + and D 7 + using ab initio potential energy and dipole moment surfaces
inferred← citeshttps://doi.org/10.1007/s00214-013-1423-zopenalex-snapshot
The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach
inferred← citeshttps://doi.org/10.1007/s00214-013-1443-8openalex-snapshot
The nature of the SO bond of chlorinated sulfur–oxygen compounds
inferred← citeshttps://doi.org/10.1007/s00214-014-1452-2openalex-snapshot
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
inferred← citeshttps://doi.org/10.1007/s00214-014-1483-8openalex-snapshot
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
inferred← citeshttps://doi.org/10.1007/s00214-014-1540-3openalex-snapshot
Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)
inferred← citeshttps://doi.org/10.1007/s00214-015-1657-zopenalex-snapshot
Explicitly correlated interaction potential energy profile of imidazole + CO2 complex
inferred← citeshttps://doi.org/10.1007/s00214-016-2026-2openalex-snapshot
The complete basis set Full-CI roto-vibrational spectroscopic constants of AlH, $$\hbox {AlH}^{+}$$ AlH + and $$\hbox {AlH}^{-}$$ AlH -
inferred← citeshttps://doi.org/10.1007/s00214-018-2250-zopenalex-snapshot
Ab initio studies of the van der Waals complex CH4–O2. CH···O and CX···O interactions in halomethane X n CH4−n–O2 complexes (X = F, Cl; n = 1, 2, 3)
inferred← citeshttps://doi.org/10.1007/s00214-020-02626-8openalex-snapshot
A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions
inferred← citeshttps://doi.org/10.1007/s00214-020-02682-0openalex-snapshot
On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations
inferred← citeshttps://doi.org/10.1007/s00214-020-02704-xopenalex-snapshot
Sodium isocyanide–Helium potential energy surface and astrophysical applications
inferred← citeshttps://doi.org/10.1007/s00214-022-02914-5openalex-snapshot
A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO2 complex
inferred← citeshttps://doi.org/10.1007/s00214-022-02923-4openalex-snapshot
Vibrational Spectrum of ‘3-iodo-2-propynenitrile (IC3N)’ from accurate CCSD(T)-F12b/MP2-F12 potential energy surface
inferred← citeshttps://doi.org/10.1007/s00894-015-2751-9openalex-snapshot
Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach
inferred← citeshttps://doi.org/10.1007/s00894-019-4094-4openalex-snapshot
Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1–4) aggregates
inferred← citeshttps://doi.org/10.1007/s00894-022-05242-4openalex-snapshot
Formation of phosphorus monoxide through the $$\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )$$ reaction
inferred← citeshttps://doi.org/10.1007/s10509-018-3270-9openalex-snapshot
Rotational cross sections and rate coefficients of CP ( X 2 Σ + ) $\mathrm{CP}(\mathrm{X}^{2}\varSigma ^{+})$ induced by its collision with He ( 1 S ) $\mathrm{He}(^{1}S)$ at low temperature
inferred← citeshttps://doi.org/10.1007/s10509-020-03892-5openalex-snapshot
Rotational de-excitation of tricarbon monosulfide (C3S) in collision with (He): potential energy surface and rates
inferred← citeshttps://doi.org/10.1007/s11224-019-01352-7openalex-snapshot
Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods
inferred← citeshttps://doi.org/10.1007/s11224-019-01383-0openalex-snapshot
Theoretical study of PhCH2O4CH2Ph: intermediate in the PhCH2O2 self-reaction
inferred← citeshttps://doi.org/10.1007/s12039-022-02130-5openalex-snapshot
Role of molecular modelling in the development of metal-organic framework for gas adsorption applications
inferred← citeshttps://doi.org/10.1016/b978-0-08-097774-4.00901-3openalex-snapshot
Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Applications and Insights
inferred← citeshttps://doi.org/10.1016/b978-0-12-809835-6.00005-0openalex-snapshot
Wavefunction Theory Approaches to Noncovalent Interactions
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00065-9openalex-snapshot
Computational Modeling of 4d and 5d Transition Metal Catalysts
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00135-5openalex-snapshot
Generalized Energy-Based Fragmentation Approach for Structures and Properties of Periodic Condensed Phase Systems
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00011-9openalex-snapshot
Computational vibrational spectroscopy
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00016-8openalex-snapshot
Multidimensional potential energy surfaces mapping for spectroscopy and dynamics of weakly bound complexes
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00023-5openalex-snapshot
Quantum chemistry for astrochemists
inferred← citeshttps://doi.org/10.1016/b978-0-443-26596-9.00032-6openalex-snapshot
Constructing ab initio potential energy surfaces toward spectroscopic accuracy for weakly-bonded complexes
inferred← citeshttps://doi.org/10.1016/bs.aiq.2021.06.001openalex-snapshot
Principal domains in F12 explicitly correlated theory
inferred← citeshttps://doi.org/10.1016/bs.aiq.2025.01.001openalex-snapshot
First-principles dynamics and mechanisms of fundamental chemical reactions
inferred← citeshttps://doi.org/10.1016/bs.arcc.2016.02.001openalex-snapshot
The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method
inferred← citeshttps://doi.org/10.1016/bs.arcc.2016.04.001openalex-snapshot
Prediction of Thermochemical Properties Across the Periodic Table
inferred← citeshttps://doi.org/10.1016/bs.arcc.2017.06.004openalex-snapshot
Benchmark Databases of Intermolecular Interaction Energies: Design, Construction, and Significance
inferred← citeshttps://doi.org/10.1016/bs.arcc.2018.06.002openalex-snapshot
On the Development of Accurate Gaussian Basis Sets for f-Block Elements
inferred← citeshttps://doi.org/10.1016/bs.arcc.2025.10.001openalex-snapshot
Formation of rocks in space: Quantum chemical reactions of inorganic hydrides as seeds for larger inorganic oxide clusters
inferred← citeshttps://doi.org/10.1016/j.aichem.2023.100019openalex-snapshot
An accurate full-dimensional interaction potential energy surface of CO2+N2 incorporating ∆-machine learning approach via permutation invariant polynomial-neural network
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