PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
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February 1973 |
Møller-plesset calculations taking care of the correlation CUSP
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February 1987 |
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
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March 2001 |
Coupled cluster response functions
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September 1990 |
Combined coupled-cluster and many-body perturbation theories
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January 2004 |
Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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May 1976 |
Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers
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August 1982 |
Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations
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November 2013 |
An efficient local coupled cluster method for accurate thermochemistry of large systems
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October 2011 |
Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
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January 2013 |
Exploring chemistry with the fragment molecular orbital method
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January 2012 |
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
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August 2007 |
An efficient self-consistent field method for large systems of weakly interacting components
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May 2006 |
Singular value decomposition approach for the approximate coupled-cluster method
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October 2003 |
Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)]
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August 2001 |
R12 methods in explicitly correlated molecular electronic structure theory
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July 2006 |
Intermolecular forces from asymptotically corrected density functional description of monomers
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May 2002 |
Rigorous integral screening for electron correlation methods
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November 2005 |
PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH 2 , BH, BH 3 , CH 4 , CH − 3 , NH 3 (planar and pyramidal), H 2 O, OH + 3 , HF and the Ne atom
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February 1975 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
Accurate Interaction Energies for Problematic Dispersion-Bound Complexes: Homogeneous Dimers of NCCN, P 2 , and PCCP
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August 2011 |
Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria
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February 2009 |
Second-order perturbation corrections to singles and doubles coupled-cluster methods: General theory and application to the valence optimized doubles model
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September 2000 |
Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations
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September 2009 |
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
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November 1994 |
Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
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February 2013 |
Convergence of symmetry‐adapted perturbation theory expansions for pairwise nonadditive interatomic interactions
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November 1996 |
A local correlation model that yields intrinsically smooth potential-energy surfaces
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August 2005 |
A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
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January 1998 |
Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions
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August 2005 |
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
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February 1994 |
Why CCSD(T) works: a different perspective
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December 1997 |
First-order exchange energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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June 2008 |
Linear scaling second-order Moller–Plesset theory in the atomic orbital basis for large molecular systems
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February 1999 |
Three-body symmetry-adapted perturbation theory based on Kohn-Sham description of the monomers
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May 2007 |
Improving on the resolution of the identity in linear R12 ab initio theories
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September 2004 |
The local correlation treatment. II. Implementation and tests
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February 1988 |
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
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October 2012 |
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
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June 2009 |
A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
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August 2001 |
The formulation and performance of a perturbative correction to the perfect quadruples model
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April 2011 |
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
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July 2013 |
Localizability of dynamic electron correlation
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September 1983 |
Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles †
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August 2010 |
A general-order local coupled-cluster method based on the cluster-in-molecule approach
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September 2011 |
Dispersion energy from density-fitted density susceptibilities of singles and doubles coupled cluster theory
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April 2008 |
A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation
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May 1996 |
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
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July 2010 |
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
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September 1998 |
Fourth‐order Mo/ller–Plessett perturbation theory in the local correlation treatment. I. Method
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January 1987 |
Closely approximating second-order Mo/ller–Plesset perturbation theory with a local triatomics in molecules model
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February 2000 |
Pair interaction energy decomposition analysis
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January 2006 |
Optimized virtual orbital space for high‐level correlated calculations
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June 1987 |
Second-order exchange-induction energy of intermolecular interactions from coupled cluster density matrices and their cumulants
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January 2008 |
Using Kohn−Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
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January 2001 |
A density‐matrix divide‐and‐conquer approach for electronic structure calculations of large molecules
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October 1995 |
Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates
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September 2005 |
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction ( T )
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December 2000 |
A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations
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May 2011 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion
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March 2011 |
The divide-expand-consolidate family of coupled cluster methods: Numerical illustrations using second order Møller-Plesset perturbation theory
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January 2012 |
Intramonomer correlation contributions to first-order exchange nonadditivity in trimers
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February 2000 |
Scaled opposite-spin second order Møller–Plesset correlation energy: An economical electronic structure method
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November 2004 |
An accurate local model for triple substitutions in fourth order Møller–Plesset theory and in perturbative corrections to singles and doubles coupled cluster methods
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March 2000 |
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
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April 2011 |
Local perturbative triples correction (T) with linear cost scaling
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February 2000 |
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
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March 2009 |
A near linear-scaling smooth local coupled cluster algorithm for electronic structure
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August 2006 |
Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
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May 2002 |
Modification of the Roothaan equations to exclude BSSE from molecular interaction calculations
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October 1996 |
Analytical gradients for the coupled-cluster method
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March 1984 |
Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations
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July 2006 |
On some approximations in applications of X α theory
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October 1979 |
Dynamically screened local correlation method using enveloping localized orbitals
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July 2006 |
Chemistry on the computer
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April 2008 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller−Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies
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September 2005 |
Singular value decomposition applied to the compression of T3 amplitude for the coupled cluster method
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July 2004 |
Coulombic potential energy integrals and approximations
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May 1973 |
QM/MM Methods for Biomolecular Systems
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January 2009 |
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies
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March 2014 |
Initiation of explicitly correlated Slater-type geminal theory
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November 2004 |
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
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April 2000 |
The tensor properties of energy gradients within a non-orthogonal basis
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September 1997 |
Exchange-Dispersion Energy: A Formulation in Terms of Monomer Properties and Coupled Cluster Treatment of Intramonomer Correlation
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August 2009 |
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
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July 2008 |
Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
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January 1998 |
Linear scaling coupled cluster method with correlation energy based error control
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July 2010 |
Studies in Perturbation Theory. IV. Solution of Eigenvalue Problem by Projection Operator Formalism
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September 1962 |
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method
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July 2013 |
Symmetry‐adapted perturbation theory of nonadditive three‐body interactions in van der Waals molecules. I. General theory
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November 1995 |
�ber den Grundzustand des Heliumatoms
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July 1928 |
Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method
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August 2007 |
Local configuration interaction: An efficient approach for larger molecules
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January 1985 |
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
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January 2011 |
A natural linear scaling coupled-cluster method
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January 2004 |
Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
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August 2001 |
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
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January 2009 |
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
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January 2001 |
Dispersion energy in the coupled pair approximation with noniterative inclusion of single and triple excitations
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September 1995 |
Second-order correction to perfect pairing: An inexpensive electronic structure method for the treatment of strong electron-electron correlations
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March 2006 |
Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
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July 1995 |
Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?
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April 2013 |
Optimized virtual orbital space for high‐level correlated calculations. II. Electric properties
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May 1988 |
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS- n SF for Excited States and Strong Correlations
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January 2014 |
Natural Linear-Scaled Coupled-Cluster Theory with Local Transferable Triple Excitations: Applications to Peptides
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July 2008 |
Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models
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January 2005 |
r 12-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l
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December 1985 |
The performance of the explicitly correlated coupled cluster method. I. The four‐electron systems Be, Li − , and LiH
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July 1995 |
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
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November 2008 |
On the accuracy of correlation-energy expansions in terms of local increments
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October 2005 |
Local treatment of electron correlation in coupled cluster theory
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April 1996 |
An efficient linear-scaling CCSD(T) method based on local natural orbitals
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September 2013 |
Integral approximations for LCAO-SCF calculations
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October 1993 |
Local correlation calculations using standard and renormalized coupled-cluster approaches
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September 2009 |