Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2012, Volume 2, Issue 4, pp. 556 - 565

The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and...

DENSITY-FUNCTIONAL THEORIES | PERTURBATION-THEORY | WAVE-FUNCTIONS | SET | SUBSTITUTIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | COMPUTATION | MODEL | GAUSSIAN-2 | CHEMISTRY, MULTIDISCIPLINARY | COUPLED-CLUSTER THEORY | EXCITED-STATES

DENSITY-FUNCTIONAL THEORIES | PERTURBATION-THEORY | WAVE-FUNCTIONS | SET | SUBSTITUTIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | COMPUTATION | MODEL | GAUSSIAN-2 | CHEMISTRY, MULTIDISCIPLINARY | COUPLED-CLUSTER THEORY | EXCITED-STATES

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, p. 024109

Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient...

DIPOLE-MOMENT FUNCTIONS | MATRIX | CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL CALCULATIONS | LOCAL CORRELATION TREATMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | PNO-CEPA CALCULATION | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION

DIPOLE-MOMENT FUNCTIONS | MATRIX | CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL CALCULATIONS | LOCAL CORRELATION TREATMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | PNO-CEPA CALCULATION | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2017, Volume 13, Issue 7, pp. 3185 - 3197

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock, density functional theory, configuration interaction, and...

FROZEN NATURAL ORBITALS | COUPLED-CLUSTER SINGLES | 2-ELECTRON INTEGRALS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ADAPTED PERTURBATION-THEORY | FRAGMENT POTENTIAL METHOD | BASIS-SET CONVERGENCE | CUMULANT FUNCTIONAL THEORY | SYMMETRY-BREAKING | Chemistry | Physics

FROZEN NATURAL ORBITALS | COUPLED-CLUSTER SINGLES | 2-ELECTRON INTEGRALS | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ADAPTED PERTURBATION-THEORY | FRAGMENT POTENTIAL METHOD | BASIS-SET CONVERGENCE | CUMULANT FUNCTIONAL THEORY | SYMMETRY-BREAKING | Chemistry | Physics

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 04/2017, Volume 146, Issue 16, p. 164105

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and...

TENSOR CONTRACTION ENGINE | TRIPLES CORRECTION T | PNO-CI | WAVE-FUNCTION | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRON CORRELATION METHODS | Coupling (molecular) | Perturbation theory | Domains | Basis functions | Clusters | Very high frequencies | Scaling | Integral transforms | Wave functions | Electron spin | Formalism | Redesign

TENSOR CONTRACTION ENGINE | TRIPLES CORRECTION T | PNO-CI | WAVE-FUNCTION | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRON CORRELATION METHODS | Coupling (molecular) | Perturbation theory | Domains | Basis functions | Clusters | Very high frequencies | Scaling | Integral transforms | Wave functions | Electron spin | Formalism | Redesign

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 9, p. 094111

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or MR perturbation theory, can provide reliable energies and properties...

LOCALIZED BOND ORBITALS | PNO-CI | ORDER | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | GROUND-STATE | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLLER-PLESSET THEORY | CEPA | COUPLED-CLUSTER | Perturbation theory | Correlation | Orbitals | Thresholds | Basis functions | Chains | Configuration interaction | Crossovers | Domains | Organic chemistry | Electronic structure | Transition metal compounds | Skips | Chemical bonds | Scaling | Computational efficiency | Coordination compounds | Subspaces | Methods | Magnetic properties | Electrons | EXCITED STATES | DISTURBANCES | CONTRACTION | MAGNETIC PROPERTIES | PERTURBATION THEORY | TRANSITION ELEMENTS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

LOCALIZED BOND ORBITALS | PNO-CI | ORDER | MOLECULAR-SYSTEMS | CONFIGURATION-INTERACTION | GROUND-STATE | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLLER-PLESSET THEORY | CEPA | COUPLED-CLUSTER | Perturbation theory | Correlation | Orbitals | Thresholds | Basis functions | Chains | Configuration interaction | Crossovers | Domains | Organic chemistry | Electronic structure | Transition metal compounds | Skips | Chemical bonds | Scaling | Computational efficiency | Coordination compounds | Subspaces | Methods | Magnetic properties | Electrons | EXCITED STATES | DISTURBANCES | CONTRACTION | MAGNETIC PROPERTIES | PERTURBATION THEORY | TRANSITION ELEMENTS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 04/2016, Volume 144, Issue 14, p. 144109

We present a formulation of the explicitly correlated second-order Møller-Plesset (MP2-F12) energy in which all nontrivial post-mean-field steps are formulated...

PERTURBATION-THEORY | WAVE-FUNCTIONS | MOLECULAR-SYSTEMS | ATOMS LI | CONFIGURATION-INTERACTION | ZETA VALENCE QUALITY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EFFICIENT | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Orbitals | Correlation | Computing costs | Alkanes | Complexity | Cabs | Operators (mathematics) | Domains | Electronic structure | Tensors | Integrals | Scaling | Representations

PERTURBATION-THEORY | WAVE-FUNCTIONS | MOLECULAR-SYSTEMS | ATOMS LI | CONFIGURATION-INTERACTION | ZETA VALENCE QUALITY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EFFICIENT | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | Orbitals | Correlation | Computing costs | Alkanes | Complexity | Cabs | Operators (mathematics) | Domains | Electronic structure | Tensors | Integrals | Scaling | Representations

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 6, p. 64102

The Distinguishable Cluster (DC) approximation to the coupled cluster (CC) doubles, proposed by Kats and Manby [J. Chem. Phys. 139, 021102 (2013)], can...

INNER-PROJECTION TECHNIQUE | ONE-DIMENSION | MOLECULAR-ORBITAL METHODS | QUADRUPLY EXCITED CLUSTERS | ELECTRON CORRELATION-PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | GAUSSIAN-TYPE BASIS | CYCLIC-POLYENE MODEL | CORRELATED LIMIT | COUPLED-PAIR APPROACH | Clusters | Electronic structure | Approximation | Mathematical analysis | Parents

INNER-PROJECTION TECHNIQUE | ONE-DIMENSION | MOLECULAR-ORBITAL METHODS | QUADRUPLY EXCITED CLUSTERS | ELECTRON CORRELATION-PROBLEM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | POTENTIAL-ENERGY CURVES | GAUSSIAN-TYPE BASIS | CYCLIC-POLYENE MODEL | CORRELATED LIMIT | COUPLED-PAIR APPROACH | Clusters | Electronic structure | Approximation | Mathematical analysis | Parents

Journal Article

Chemical Physics Letters, ISSN 0009-2614, 2004, Volume 395, Issue 4, pp. 190 - 195

Here we analyze the use of the resolution of the identity (RI) in approximating many-electron matrix elements in linear R12 theories. A modified standard...

WAVE-FUNCTIONS | BASIS-SETS | ENERGIES | BENCHMARK | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

WAVE-FUNCTIONS | BASIS-SETS | ENERGIES | BENCHMARK | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 07/2015, Volume 143, Issue 3, p. 034108

In this work, a systematic infrastructure is described that formalizes concepts implicit in previous work and greatly simplifies computer implementation of...

DENSITY-MATRIX | PNO-CI | WAVE-FUNCTION | ERROR CONTROL | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | LARGE MOLECULAR-SYSTEMS | DENSITY | INTEGRALS | TENSORS | ERRORS | APPROXIMATIONS | MATRICES | SCALING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

DENSITY-MATRIX | PNO-CI | WAVE-FUNCTION | ERROR CONTROL | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | LARGE MOLECULAR-SYSTEMS | DENSITY | INTEGRALS | TENSORS | ERRORS | APPROXIMATIONS | MATRICES | SCALING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 08/2014, Volume 141, Issue 5, p. 054106

We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural...

IDENTITY | PERTURBATION-THEORY | PNO-CI | WAVE | ENERGY | GROUND-STATE | TERMS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON CORRELATION | Clusters | Scaling | Truncation errors | Orbitals | Correlation

IDENTITY | PERTURBATION-THEORY | PNO-CI | WAVE | ENERGY | GROUND-STATE | TERMS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON CORRELATION | Clusters | Scaling | Truncation errors | Orbitals | Correlation

Journal Article

Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 75 - 107

CONFIGURATION-INTERACTION CALCULATIONS | GAUSSIAN-TYPE FUNCTIONS | HELIUM-DIMER HE-2 | PLESSET PERTURBATION-THEORY | COUPLED-CLUSTER METHODS | MANY-PARTICLE SYSTEMS | OPEN-SHELL SYSTEMS | QUANTUM-CHEMICAL CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS-SET CONVERGENCE | IMPROVED VIRTUAL ORBITALS | Density functionals | Molecular orbitals | Usage | Wave functions | Electron configuration | Analysis

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 17, p. 174108

In this work, we present a linear scaling formulation of the coupled-cluster singles and doubles with perturbative inclusion of triples (CCSD(T)) and...

IDENTITY | PERTURBATION-THEORY | WAVE-FUNCTIONS | ATOMS LI | ZETA VALENCE QUALITY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGIES | FORMULATION | GAUSSIAN-BASIS SETS | ACCURACY

IDENTITY | PERTURBATION-THEORY | WAVE-FUNCTIONS | ATOMS LI | ZETA VALENCE QUALITY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGIES | FORMULATION | GAUSSIAN-BASIS SETS | ACCURACY

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2011, Volume 7, Issue 1, pp. 33 - 43

The performance of several families of basis sets for correlated wave function calculations on molecules is studied. The widely used correlation-consistent...

Quantum Electronic Structure | HARTREE-FOCK LIMIT | DENSITY | ANO BASIS-SETS | QUANTUM-CHEMISTRY | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | 1ST ROW ATOMS | GAUSSIAN-BASIS SETS

Quantum Electronic Structure | HARTREE-FOCK LIMIT | DENSITY | ANO BASIS-SETS | QUANTUM-CHEMISTRY | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | 1ST ROW ATOMS | GAUSSIAN-BASIS SETS

Journal Article

Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 1, pp. 106 - 113

We propose to account for the large basis-set error of a conventional coupled-cluster energy and wave function by a simple perturbative correction. The...

WAVE-FUNCTION | 2-ELECTRON INTEGRALS | THERMOCHEMISTRY | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SET MODEL CHEMISTRY | CORRELATION CUSP | SINGLES | CHEMISTRY, PHYSICAL | ATOMS | CONVERGENCE | CORRELATION ENERGIES | Models, Chemical | Quantum Theory | Computer Simulation

WAVE-FUNCTION | 2-ELECTRON INTEGRALS | THERMOCHEMISTRY | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SET MODEL CHEMISTRY | CORRELATION CUSP | SINGLES | CHEMISTRY, PHYSICAL | ATOMS | CONVERGENCE | CORRELATION ENERGIES | Models, Chemical | Quantum Theory | Computer Simulation

Journal Article