Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

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Diagonal orbital-invariant explicitly-correlated coupled-cluster method

David P. Tew et al.

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Explicitly correlated coupled cluster F12 theory with single and double excitations

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Low energy hydrogenation products of extended π systems CnH2x: A density functional theory search strategy, benchmarked against CCSD(T), and applied to C60

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Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

Toru Shiozaki et al.

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R12-calibrated H2O-H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces

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Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence

Andreas Koehn et al.

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Toward accurate barriers for enzymatic reactions:: QM/MM case study on p-hydroxybenzoate hydroxylase

Ricardo A. Mata et al.

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Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

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Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

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Heat of formation of the HOSO2 radical from accurate quantum chemical calculations

Wim Klopper et al.

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Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals:: The CCSD(T)(R12)over-bar model

Edward F. Valeev et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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Editorial Material Chemistry, Physical

Comment on Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hattig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]

David P. Tew et al.

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Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements

Sebastian Hoefener et al.

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Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

Edward F. Valeev

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

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Equations of explicitly-correlated coupled-cluster methods

Toru Shiozaki et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

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Variational formulation of perturbative explicitly-correlated coupled-cluster methods

Martin Torheyden et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

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Scope and limitations of the SCS-MP2 method for stacking and hydrogen bonding interactions

Rafa A. Bachorz et al.

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Implementation of the CCSD(T)-F12 method using cusp conditions

Denis Bokhan et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)

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Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements

Florian A. Bischoff et al.

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Hartree-Fock exchange fitting basis sets for H to Rn

Florian Weigend

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A simple and efficient CCSD(T)-F12 approximation

Thomas B. Adler et al.

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A simple F12 geminal correction in multi-reference perturbation theory

Seiichiro Ten-no

CHEMICAL PHYSICS LETTERS (2007)

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Basis set limits of the second order Moller-Plesset correlation energies of water, methane, acetylene, ethylene, and benzene

Daisuke Yamaki et al.

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Extrapolation of electron correlation energies to finite and complete basis set targets

Dirk Bakowies

JOURNAL OF CHEMICAL PHYSICS (2007)

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Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators' partitionings

Jozef Noga et al.

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General orbital invariant MP2-F12 theory

Hans-Joachim Werner et al.

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New implementation of second-order Moller-Plesset perturbation theory with an analytic Slater-type geminal

Seiichiro Ten-no

JOURNAL OF CHEMICAL PHYSICS (2007)

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Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

David P. Tew et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)

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Nucleobase-fluorobenzene interactions: Hydrogen bonding wins over pi stacking

Roman Leist et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2007)

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High-accuracy quantum mechanical studies of π-π interactions in benzene dimers

Mutasem Omar Sinnokrot et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

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R12 methods in explicitly correlated molecular electronic structure theory

Wim Klopper et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2006)

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High-accuracy computation of reaction barriers in enzymes

Frederik Claeyssens et al.

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New correlation factors for explicitly correlated electronic wave functions

DP Tew et al.

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A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions

A Faure et al.

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The highly anharmonic BH5 potential energy surface characterized in the ab initio limit -: art. no. 104302

MS Schuurman et al.

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

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Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr

C Hattig

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Improving on the resolution of the identity in linear R12 ab initio theories

EF Valeev

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Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures

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Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers

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Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations

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Initiation of explicitly correlated Slater-type geminal theory

S Ten-No

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Density fitting in second-order linear-r12 Moller-Plesset perturbation theory

FR Manby

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On the accuracy limits of orbital expansion methods:: Explicit effects of k-functions on atomic and molecular energies

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Complete basis set limit studies of conventional and R12 correlation methods:: The silicon dicarbide (SiC2) barrier to linearity

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Estimates of the ab initio limit for π-π interactions:: The benzene dimer

MO Sinnokrot et al.

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Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets

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Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses

GS Tschumper et al.

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The second-order Moller-Plesset limit for the barrier to linearity of water

EF Valeev et al.

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CC2 excitation energy calculations on large molecules using the resolution of the identity approximation

C Hättig et al.

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Computational determination of equilibrium geometry and dissociation energy of the water dimer

W Klopper et al.

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Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

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