International Journal of Quantum Chemistry, ISSN 0020-7608, 2009, Volume 109, Issue 10, pp. 2121 - 2130

An efficient parallel algorithm is developed for second‐order Møller–Plesset perturbation theory with the resolution‐of‐identity approximation of two‐electron...

RI‐MP2 | resolution‐of‐identity approximation | parallel algorithm | density fitting approximation | Resolution-of-identity approximation | Parallel algorithm | Density fitting approximation | RI-MP2 | AUXILIARY BASIS-SETS | ORGANIC-MOLECULES | DISTRIBUTED-DATA | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MP2 ENERGY CALCULATIONS | GAUSSIAN-TYPE BASIS | INTEGRAL TRANSFORMATION | RI-CC2 CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | resolution-of-identity approximation | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | SELF-INTERACTION CORRECTION

RI‐MP2 | resolution‐of‐identity approximation | parallel algorithm | density fitting approximation | Resolution-of-identity approximation | Parallel algorithm | Density fitting approximation | RI-MP2 | AUXILIARY BASIS-SETS | ORGANIC-MOLECULES | DISTRIBUTED-DATA | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MP2 ENERGY CALCULATIONS | GAUSSIAN-TYPE BASIS | INTEGRAL TRANSFORMATION | RI-CC2 CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | resolution-of-identity approximation | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | SELF-INTERACTION CORRECTION

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 10/2010, Volume 31, Issue 13, pp. 2405 - 2418

Many Divide‐and‐Conquer based approaches are being developed to overcome the high scaling problem of the ab initio methods. In this work, one such method,...

resolution of identity MP2 (RI‐MP2) method | Molecular tailoring approach (MTA) | Møller‐Plesset second order perturbation theory (MP2) | divide‐and‐conquer (DC) | fragment molecular orbital (FMO) | Møller-Plesset second order perturbation theory (MP2) | Resolution of identity MP2 (RI-MP2) method | Divide-and-conquer (DC) | Fragment molecular orbital (FMO) | CONQUER METHOD | ENERGY | PLESSET PERTURBATION-THEORY | AB-INITIO CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | divide-and-conquer (DC) | DENSITY | Moller-Plesset second order perturbation theory (MP2) | LOCAL CORRELATION APPROACH | PARALLEL ALGORITHM | BASIS-SETS | GEOMETRY OPTIMIZATION | resolution of identity MP2 (RI-MP2) method | Quantum Theory | Molecular Dynamics Simulation

resolution of identity MP2 (RI‐MP2) method | Molecular tailoring approach (MTA) | Møller‐Plesset second order perturbation theory (MP2) | divide‐and‐conquer (DC) | fragment molecular orbital (FMO) | Møller-Plesset second order perturbation theory (MP2) | Resolution of identity MP2 (RI-MP2) method | Divide-and-conquer (DC) | Fragment molecular orbital (FMO) | CONQUER METHOD | ENERGY | PLESSET PERTURBATION-THEORY | AB-INITIO CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | divide-and-conquer (DC) | DENSITY | Moller-Plesset second order perturbation theory (MP2) | LOCAL CORRELATION APPROACH | PARALLEL ALGORITHM | BASIS-SETS | GEOMETRY OPTIMIZATION | resolution of identity MP2 (RI-MP2) method | Quantum Theory | Molecular Dynamics Simulation

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 11/2013, Volume 34, Issue 29, pp. 2568 - 2575

Auxiliary basis functions for second‐order Møller–Plesset perturbation theory with resolution‐of‐identity approximation (RI‐MP2) are developed for first‐,...

RI‐MP2 | 6‐311G | 6‐31G | auxiliary basis set | Pople‐type basis set | Pople-type basis set | 6-311G | 6-31G | RI-MP2 | MOLECULAR-ORBITAL METHODS | PLESSET PERTURBATION-THEORY | COMPUTERS | RESOLUTION | MP2 ENERGY CALCULATIONS | RI-CC2 CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | FITTING BASIS-SETS | PARALLEL ALGORITHM | IDENTITY APPROXIMATION

RI‐MP2 | 6‐311G | 6‐31G | auxiliary basis set | Pople‐type basis set | Pople-type basis set | 6-311G | 6-31G | RI-MP2 | MOLECULAR-ORBITAL METHODS | PLESSET PERTURBATION-THEORY | COMPUTERS | RESOLUTION | MP2 ENERGY CALCULATIONS | RI-CC2 CALCULATIONS | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | FITTING BASIS-SETS | PARALLEL ALGORITHM | IDENTITY APPROXIMATION

Journal Article

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Full Text
RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method

The Journal of Physical Chemistry Letters, ISSN 1948-7185, 02/2012, Volume 3, Issue 3, pp. 375 - 379

The second-order Møller–Plesset perturbation theory (MP2) gradient using resolution of the identity approximation (RI-MP2 gradient) was combined with the...

Molecular Structure, Quantum Chemistry, General Theory | ENERGY | DYNAMICS FMO-MD | PLESSET PERTURBATION-THEORY | MATERIALS SCIENCE, MULTIDISCIPLINARY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | APPROXIMATE COMPUTATIONAL METHOD | MP2 | INTEGRALS | SCF | BASIS-SETS | IDENTITY APPROXIMATION

Molecular Structure, Quantum Chemistry, General Theory | ENERGY | DYNAMICS FMO-MD | PLESSET PERTURBATION-THEORY | MATERIALS SCIENCE, MULTIDISCIPLINARY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | APPROXIMATE COMPUTATIONAL METHOD | MP2 | INTEGRALS | SCF | BASIS-SETS | IDENTITY APPROXIMATION

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 06/2018, Volume 701, pp. 7 - 14

[Display omitted] •Assessment of Coulomb and overlap metric and robust density fitting in RI-MP2.•Assessment of Coulomb and overlap metric in atomic batched...

INTEGRALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | PLESSET PERTURBATION-THEORY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | GAUSSIAN-BASIS SETS | PROGRAM | Analysis | Algorithms

INTEGRALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | PLESSET PERTURBATION-THEORY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | GAUSSIAN-BASIS SETS | PROGRAM | Analysis | Algorithms

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 4/2007, Volume 117, Issue 4, pp. 587 - 597

The introduction of the resolution-of-the-identity (RI) approximation for electron repulsion integrals in quantum chemical calculations requires in addition to...

Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | ELEMENTS | ALUMINUM | ADJUSTED PSEUDOPOTENTIALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | ZETA VALENCE QUALITY | RESOLUTION | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | EFFICIENCY | GAUSSIAN-BASIS SETS | Nurses | Analysis

Theoretical and Computational Chemistry | Chemistry | Inorganic Chemistry | Physical Chemistry | Organic Chemistry | ELEMENTS | ALUMINUM | ADJUSTED PSEUDOPOTENTIALS | CORRELATED MOLECULAR CALCULATIONS | APPROXIMATIONS | ZETA VALENCE QUALITY | RESOLUTION | WORKSTATION COMPUTERS | CHEMISTRY, PHYSICAL | EFFICIENCY | GAUSSIAN-BASIS SETS | Nurses | Analysis

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 11/2016, Volume 37, Issue 30, pp. 2623 - 2633

A new parallel algorithm and its implementation for the RI‐MP2 energy calculation utilizing peta‐flop‐class many‐core supercomputers are presented. Some...

TSUBAME 2.5 | electron correlation theory | massively parallel algorithm | NTChem | K computer | GPGPU | second‐order Møller–Plesset perturbation theory | Electron correlation theory | Second-order Møller-Plesset perturbation theory | Massively parallel algorithm | second-order Møller–Plesset perturbation theory | QUANTUM-CHEMISTRY CALCULATIONS | second-order Moller-Plesset perturbation theory | PLESSET PERTURBATION-THEORY | RESOLUTION | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS-SETS | Supercomputers | Algorithms | Multiprocessing | Analysis

TSUBAME 2.5 | electron correlation theory | massively parallel algorithm | NTChem | K computer | GPGPU | second‐order Møller–Plesset perturbation theory | Electron correlation theory | Second-order Møller-Plesset perturbation theory | Massively parallel algorithm | second-order Møller–Plesset perturbation theory | QUANTUM-CHEMISTRY CALCULATIONS | second-order Moller-Plesset perturbation theory | PLESSET PERTURBATION-THEORY | RESOLUTION | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS-SETS | Supercomputers | Algorithms | Multiprocessing | Analysis

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 04/2007, Volume 28, Issue 5, pp. 839 - 856

We present a new algorithm for analytical gradient evaluation in resolution‐of‐the‐identity second‐order Møller‐Plesset perturbation theory (RI‐MP2) and...

RI‐MP2 | auxiliary basis sets | Pople‐style basis sets | equilibrium geometries | MP2 analytical gradient | force field parameters | second‐order Møller‐Plesset theory | resolution‐of‐the‐identity approximation | alanine | density‐fitting | Alanine | Pople-style basis sets | Second-order Møller-Plesset theory | Equilibrium geometries | Density-fitting | Force field parameters | Auxiliary basis sets | RI-MP2 | Resolution-of-the-identity approximation | resolution-of-the-identity approximation | LINEAR SCALING COMPUTATION | MOLECULAR-ORBITAL METHODS | AB-INITIO | density-fitting | second-order Moller-Plesset theory | CORRELATED WAVE-FUNCTIONS | CHEMISTRY, MULTIDISCIPLINARY | FITTING APPROXIMATIONS | POTENTIAL-ENERGY SURFACE | MANY-ELECTRON SYSTEMS | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | SELF-INTERACTION CORRECTION | Alanine - analogs & derivatives | Algorithms | Numerical Analysis, Computer-Assisted | Computer Simulation | Molecular Conformation | Alkanes - chemistry | Oligopeptides - chemistry | Research Design | Carbon - chemistry

RI‐MP2 | auxiliary basis sets | Pople‐style basis sets | equilibrium geometries | MP2 analytical gradient | force field parameters | second‐order Møller‐Plesset theory | resolution‐of‐the‐identity approximation | alanine | density‐fitting | Alanine | Pople-style basis sets | Second-order Møller-Plesset theory | Equilibrium geometries | Density-fitting | Force field parameters | Auxiliary basis sets | RI-MP2 | Resolution-of-the-identity approximation | resolution-of-the-identity approximation | LINEAR SCALING COMPUTATION | MOLECULAR-ORBITAL METHODS | AB-INITIO | density-fitting | second-order Moller-Plesset theory | CORRELATED WAVE-FUNCTIONS | CHEMISTRY, MULTIDISCIPLINARY | FITTING APPROXIMATIONS | POTENTIAL-ENERGY SURFACE | MANY-ELECTRON SYSTEMS | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | SELF-INTERACTION CORRECTION | Alanine - analogs & derivatives | Algorithms | Numerical Analysis, Computer-Assisted | Computer Simulation | Molecular Conformation | Alkanes - chemistry | Oligopeptides - chemistry | Research Design | Carbon - chemistry

Journal Article

Theoretical Chemistry Accounts, ISSN 1432-881X, 10/2011, Volume 130, Issue 2, pp. 449 - 453

The resolution of identity (RI) approximation of second-order Møller–Plesset perturbation (MP2) theory, termed as RI-MP2, is applied to three-body fragment...

Theoretical and Computational Chemistry | Second-order Møller–Plesset perturbation theory | Chemistry | Physical Chemistry | Three-body fragment molecular orbital method | Atomic/Molecular Structure and Spectra | Density fitting MP2 | Inorganic Chemistry | RI-MP2 | Organic Chemistry | Resolution of identity approximation | Second-order Møller-Plesset perturbation theory | RI-MP2 METHOD | Second-order Moller-Plesset perturbation theory | SCHEME | PARALLEL ALGORITHM | CHEMISTRY, PHYSICAL | MP2 ENERGY CALCULATIONS | LARGE SYSTEMS | BASIS-SETS | Proteins | Methods

Theoretical and Computational Chemistry | Second-order Møller–Plesset perturbation theory | Chemistry | Physical Chemistry | Three-body fragment molecular orbital method | Atomic/Molecular Structure and Spectra | Density fitting MP2 | Inorganic Chemistry | RI-MP2 | Organic Chemistry | Resolution of identity approximation | Second-order Møller-Plesset perturbation theory | RI-MP2 METHOD | Second-order Moller-Plesset perturbation theory | SCHEME | PARALLEL ALGORITHM | CHEMISTRY, PHYSICAL | MP2 ENERGY CALCULATIONS | LARGE SYSTEMS | BASIS-SETS | Proteins | Methods

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 11/2014, Volume 141, Issue 19, p. 194106

We present scaling factors for vibrational frequencies calculated within the harmonic approximation and the correlated wave-function methods coupled cluster...

MOLLER-PLESSET | MOLECULAR CALCULATIONS | THE-IDENTITY APPROXIMATION | PLESSET PERTURBATION-THEORY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGIES | MODEL CC2 | GAUSSIAN-BASIS SETS | RI-MP2 | EXCITED-STATES | Perturbation theory | Correlation | Approximation | Perturbation methods | Mathematical analysis | Scaling factors | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EXCITED STATES | SPIN | SCALING | PERTURBATION THEORY | ACCURACY

MOLLER-PLESSET | MOLECULAR CALCULATIONS | THE-IDENTITY APPROXIMATION | PLESSET PERTURBATION-THEORY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGIES | MODEL CC2 | GAUSSIAN-BASIS SETS | RI-MP2 | EXCITED-STATES | Perturbation theory | Correlation | Approximation | Perturbation methods | Mathematical analysis | Scaling factors | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | EXCITED STATES | SPIN | SCALING | PERTURBATION THEORY | ACCURACY

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 2010, Volume 490, Issue 1, pp. 84 - 89

Dimer MP2 part in FMO-MP2/6-31G calculation for HIV-1 protease and lopinavir complex was significantly accelerated by CDAM integral approximation with...

AUXILIARY BASIS-SETS | PERTURBATION-THEORY | PARALLEL COMPUTERS | RESOLUTION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | APPROXIMATE COMPUTATIONAL METHOD | COMBINATION | IDENTITY APPROXIMATION | RI-MP2

AUXILIARY BASIS-SETS | PERTURBATION-THEORY | PARALLEL COMPUTERS | RESOLUTION | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | APPROXIMATE COMPUTATIONAL METHOD | COMBINATION | IDENTITY APPROXIMATION | RI-MP2

Journal Article

Journal of Computational Chemistry, ISSN 0192-8651, 06/2013, Volume 34, Issue 17, pp. 1486 - 1496

An analysis of Dunlap's robust fitting approach reveals that the resulting two‐electron integral matrix is not manifestly positive semidefinite when local...

indefinite two‐electron integral matrix | convergence problems | density‐functional theory | Hartree–Fock | density fitting | resolution‐of‐the‐identity | density-functional theory | Hartree-Fock | indefinite two-electron integral matrix | resolution-of-the-identity | AUXILIARY BASIS-SETS | MOLECULAR CALCULATIONS | ENERGY CALCULATIONS | RI-CC2 CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS EXPANSIONS | HartreeFock | COULOMB POTENTIALS | INTEGRAL APPROXIMATIONS | EXCHANGE | CHOLESKY DECOMPOSITIONS | RI-MP2 | Thermodynamics | Quantum Theory | Algorithms | Models, Chemical | Computer Simulation | Kinetics | Electrons | Naturvetenskap | Natural Sciences

indefinite two‐electron integral matrix | convergence problems | density‐functional theory | Hartree–Fock | density fitting | resolution‐of‐the‐identity | density-functional theory | Hartree-Fock | indefinite two-electron integral matrix | resolution-of-the-identity | AUXILIARY BASIS-SETS | MOLECULAR CALCULATIONS | ENERGY CALCULATIONS | RI-CC2 CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS EXPANSIONS | HartreeFock | COULOMB POTENTIALS | INTEGRAL APPROXIMATIONS | EXCHANGE | CHOLESKY DECOMPOSITIONS | RI-MP2 | Thermodynamics | Quantum Theory | Algorithms | Models, Chemical | Computer Simulation | Kinetics | Electrons | Naturvetenskap | Natural Sciences

Journal Article

Molecular Physics: Special Issue: In Honour of Trygve Helgaker, ISSN 0026-8976, 07/2013, Volume 111, Issue 9-11, pp. 1190 - 1195

The 'chain of spheres' approximation, developed earlier for the efficient evaluation of the self-consistent field exchange term, is introduced here into the...

spin-component scaling | Møller-Plesset perturbation theory | SCS-MP3 | RIJCOSX | AUXILIARY BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IDENTITY | ATOMS | OPTIMIZATION | MOller-Plesset perturbation theory | GAUSSIAN-BASIS SETS | VALENCE | RI-MP2 | Digital music | Accuracy | Approximation | Molecular physics | Perturbation methods | Microprocessors | Mathematical analysis | Chains | Clocks

spin-component scaling | Møller-Plesset perturbation theory | SCS-MP3 | RIJCOSX | AUXILIARY BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | IDENTITY | ATOMS | OPTIMIZATION | MOller-Plesset perturbation theory | GAUSSIAN-BASIS SETS | VALENCE | RI-MP2 | Digital music | Accuracy | Approximation | Molecular physics | Perturbation methods | Microprocessors | Mathematical analysis | Chains | Clocks

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 14, pp. 144119 - 144119-7

The basis set convergence of explicitly correlated double-hybrid density functional theory (DFT) is investigated using the B2GP-PLYP functional. As reference...

IDENTITY | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | COMPUTATIONAL THERMOCHEMISTRY | MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | RI-MP2 | VALENCE

IDENTITY | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | COMPUTATIONAL THERMOCHEMISTRY | MOLECULAR CALCULATIONS | CONSISTENT BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | RI-MP2 | VALENCE

Journal Article

Parallel Computing, ISSN 0167-8191, 2000, Volume 26, Issue 7, pp. 945 - 963

The RI-MP2 method arises from the application of the “resolution of the identity” (RI) integral approximation to the second-order many-body perturbation theory...

Møller–Plesset perturbation theory | Computational chemistry | Electronic structure theory | Electron correlation | Resolution of the identity integral approximation | Second-order many-body perturbation theory | ORBITAL BASIS | AUXILIARY BASIS-SETS | LINEAR COMBINATION | Moller-Plesset perturbation theory | PLESSET PERTURBATION-THEORY | second-order many-body perturbation theory | INTEGRAL TRANSFORMATION | computational chemistry | LARGE MOLECULES | electron correlation | resolution of the identity integral approximation | 4-INDEX TRANSFORMATION | APPROXIMATE COULOMB POTENTIALS | electronic structure theory | COMPUTER SCIENCE, THEORY & METHODS | LOCAL TREATMENT | COUPLED-CLUSTER THEORY

Møller–Plesset perturbation theory | Computational chemistry | Electronic structure theory | Electron correlation | Resolution of the identity integral approximation | Second-order many-body perturbation theory | ORBITAL BASIS | AUXILIARY BASIS-SETS | LINEAR COMBINATION | Moller-Plesset perturbation theory | PLESSET PERTURBATION-THEORY | second-order many-body perturbation theory | INTEGRAL TRANSFORMATION | computational chemistry | LARGE MOLECULES | electron correlation | resolution of the identity integral approximation | 4-INDEX TRANSFORMATION | APPROXIMATE COULOMB POTENTIALS | electronic structure theory | COMPUTER SCIENCE, THEORY & METHODS | LOCAL TREATMENT | COUPLED-CLUSTER THEORY

Journal Article

Molecular Physics, ISSN 0026-8976, 06/2018, Volume 116, Issue 12, pp. 1523 - 1538

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP,...

effective core potentials | auxiliary basis sets | perturbation theory | coupled cluster theory | Lanthanides | basis sets | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | ZETA-VALENCE QUALITY | RI-CC2 CALCULATIONS | 3-ELECTRON INTEGRALS | PSEUDOPOTENTIALS | GAUSSIAN-BASIS SETS | RI-MP2 | ELECTRONIC-STRUCTURE | Perturbation theory | Parameter estimation | Approximation | Mathematical analysis | Quantum theory | Molecular chains

effective core potentials | auxiliary basis sets | perturbation theory | coupled cluster theory | Lanthanides | basis sets | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | ZETA-VALENCE QUALITY | RI-CC2 CALCULATIONS | 3-ELECTRON INTEGRALS | PSEUDOPOTENTIALS | GAUSSIAN-BASIS SETS | RI-MP2 | ELECTRONIC-STRUCTURE | Perturbation theory | Parameter estimation | Approximation | Mathematical analysis | Quantum theory | Molecular chains

Journal Article