The Journal of Chemical Physics, ISSN 0021-9606, 10/2016, Volume 145, Issue 16, p. 164109

The direct variational optimization of the ground-state two-electron reduced-density matrix (2-RDM) is typically performed under ensemble N-representability...

GROUND-STATE | CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Density | Optimization | Excitation

GROUND-STATE | CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Density | Optimization | Excitation

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 290 - 302

Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space...

CORRELATION-ENERGY CORRECTIONS | N-ELECTRON SYSTEMS | SELF-CONSISTENT-FIELD | SOLAR-CELLS | IRREDUCIBLE BRILLOUIN CONDITIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLET FISSION | BASIS-SETS | CONTRACTED SCHRODINGER-EQUATIONS | 2ND-ORDER PERTURBATION-THEORY | Potential energy | Density functional theory | Correlation | Polynomials | Self consistent fields | Electrons

CORRELATION-ENERGY CORRECTIONS | N-ELECTRON SYSTEMS | SELF-CONSISTENT-FIELD | SOLAR-CELLS | IRREDUCIBLE BRILLOUIN CONDITIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLET FISSION | BASIS-SETS | CONTRACTED SCHRODINGER-EQUATIONS | 2ND-ORDER PERTURBATION-THEORY | Potential energy | Density functional theory | Correlation | Polynomials | Self consistent fields | Electrons

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 12/2019, Volume 151, Issue 24, p. 244121

An adiabatic connection (AC) is developed as an electron correlation correction for doubly occupied configuration interaction (DOCI) wave functions. Following...

Perturbation theory | Adiabatic flow | Wave functions | Configuration interaction | Density | Electrons

Perturbation theory | Adiabatic flow | Wave functions | Configuration interaction | Density | Electrons

Journal Article

Small, ISSN 1613-6810, 08/2011, Volume 7, Issue 16, pp. 2365 - 2371

The cost‐effective self‐assembly of 80 nm Au nanoparticles (NPs) into large‐domain, hexagonally close‐packed arrays for high‐sensitivity and high‐fidelity...

quantum dots | photoluminescence | Raman spectroscopy | gold nanoparticles | self‐assembly | self-assembly | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | RAMAN EXCITATION SPECTROSCOPY | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SEMICONDUCTOR NANOCRYSTALS | CHEMISTRY, MULTIDISCIPLINARY | PATTERN-FORMATION | BENZENETHIOL | CDSE QUANTUM DOTS | METAL NANOPARTICLES | ENHANCED LUMINESCENCE | SCATTERING | Self assembly | Gold | Wavelengths | Hot spots | Photoluminescence | Nanostructure | Gaps | Arrays

quantum dots | photoluminescence | Raman spectroscopy | gold nanoparticles | self‐assembly | self-assembly | PHYSICS, CONDENSED MATTER | PHYSICS, APPLIED | RAMAN EXCITATION SPECTROSCOPY | MECHANISM | MATERIALS SCIENCE, MULTIDISCIPLINARY | SIZE | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | SEMICONDUCTOR NANOCRYSTALS | CHEMISTRY, MULTIDISCIPLINARY | PATTERN-FORMATION | BENZENETHIOL | CDSE QUANTUM DOTS | METAL NANOPARTICLES | ENHANCED LUMINESCENCE | SCATTERING | Self assembly | Gold | Wavelengths | Hot spots | Photoluminescence | Nanostructure | Gaps | Arrays

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 12/2014, Volume 141, Issue 21, p. 214104

Propagating the equations of motion (EOM) for the one-electron reduced-density matrix (1-RDM) requires knowledge of the corresponding two-electron RDM (2-RDM)....

VARIATIONAL APPROACH | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMS | EQUATION | NATURAL ORBITALS | MOLECULES | Time dependence | Electronic structure | Ground state | Dipole moments | Excitation | Configuration interaction | Equations of motion | Density | Optimization | Electrons | Symmetry | EXCITED STATES | EXCITATION | ELECTRONS | EQUATIONS OF MOTION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | VARIATIONAL METHODS | DENSITY MATRIX | ELECTRIC FIELDS | CONFIGURATION INTERACTION | OPTIMIZATION | OSCILLATIONS | TIME DEPENDENCE | DIPOLE MOMENTS | GROUND STATES

VARIATIONAL APPROACH | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMS | EQUATION | NATURAL ORBITALS | MOLECULES | Time dependence | Electronic structure | Ground state | Dipole moments | Excitation | Configuration interaction | Equations of motion | Density | Optimization | Electrons | Symmetry | EXCITED STATES | EXCITATION | ELECTRONS | EQUATIONS OF MOTION | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | VARIATIONAL METHODS | DENSITY MATRIX | ELECTRIC FIELDS | CONFIGURATION INTERACTION | OPTIMIZATION | OSCILLATIONS | TIME DEPENDENCE | DIPOLE MOMENTS | GROUND STATES

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 03/2014, Volume 140, Issue 12, p. 121104

Coupled-cluster theory including single, double, and perturbative triple excitations [ CCSD(T)] has been applied to trimers that appear in crystalline benzene...

SPACE | FROZEN NATURAL ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | SINGLES | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | BASIS-SETS | ADAPTED PERTURBATION-THEORY | ADDITIVITY | KOHN-SHAM ORBITALS | ACCURACY | Benzene | Hydrocarbons | Clusters | Trimers | Crystallinity | Dispersion | Crystal structure | chemistry | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | physics

SPACE | FROZEN NATURAL ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | SINGLES | CHEMISTRY, PHYSICAL | APPROXIMATE INTEGRALS | BASIS-SETS | ADAPTED PERTURBATION-THEORY | ADDITIVITY | KOHN-SHAM ORBITALS | ACCURACY | Benzene | Hydrocarbons | Clusters | Trimers | Crystallinity | Dispersion | Crystal structure | chemistry | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | physics

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2016, Volume 12, Issue 12, pp. 5834 - 5840

We report an explicitly time-dependent approach to the generation of linear absorption spectra for molecular systems within the framework of equation-of-motion...

TD-CI SIMULATION | NUCLEAR-DYNAMICS | EXCITATION-ENERGIES | APPROXIMATION | INTENSE FIELDS | EOM-CCSD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC OPTICAL-RESPONSE | DENSITY-FUNCTIONAL THEORY | EXCITED-STATES | MOLECULES | Time dependence | Approximation | Dipoles | Computation | Mathematical analysis | Mathematical models | Spectra | Absorption spectra

TD-CI SIMULATION | NUCLEAR-DYNAMICS | EXCITATION-ENERGIES | APPROXIMATION | INTENSE FIELDS | EOM-CCSD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRONIC OPTICAL-RESPONSE | DENSITY-FUNCTIONAL THEORY | EXCITED-STATES | MOLECULES | Time dependence | Approximation | Dipoles | Computation | Mathematical analysis | Mathematical models | Spectra | Absorption spectra

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2019, Volume 15, Issue 1, pp. 276 - 289

Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF)...

CONSISTENT-FIELD METHOD | RENORMALIZATION-GROUP | FUNCTIONAL THEORY | CONFIGURATION-INTERACTION | REPRESENTABILITY CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | ELECTRONIC GROUND-STATE | EXCITED-STATES | SINGLET | Organic chemistry | Energy gap | Approximation | Energy gradient | Mathematical analysis | Self consistent fields | Chemical bonds | Floating point arithmetic | Density | Electrons

CONSISTENT-FIELD METHOD | RENORMALIZATION-GROUP | FUNCTIONAL THEORY | CONFIGURATION-INTERACTION | REPRESENTABILITY CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | ELECTRONIC GROUND-STATE | EXCITED-STATES | SINGLET | Organic chemistry | Energy gap | Approximation | Energy gradient | Mathematical analysis | Self consistent fields | Chemical bonds | Floating point arithmetic | Density | Electrons

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2016, Volume 12, Issue 5, pp. 2260 - 2271

A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the...

RENORMALIZATION-GROUP | MOLECULAR CALCULATIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | GROUND-STATE | REPRESENTABILITY CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | CONTRACTED SCHRODINGER-EQUATIONS | 2-DIMENSIONAL GRAPHENE NANORIBBONS | SEMIDEFINITE PROGRAMS | Energy gap | Orbitals | Approximation | Computation | Mathematical analysis | Density | Standards | Optimization

RENORMALIZATION-GROUP | MOLECULAR CALCULATIONS | IRREDUCIBLE BRILLOUIN CONDITIONS | GROUND-STATE | REPRESENTABILITY CONDITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | CONTRACTED SCHRODINGER-EQUATIONS | 2-DIMENSIONAL GRAPHENE NANORIBBONS | SEMIDEFINITE PROGRAMS | Energy gap | Orbitals | Approximation | Computation | Mathematical analysis | Density | Standards | Optimization

Journal Article

The Journal of Chemical Physics, ISSN 0021-9606, 12/2018, Volume 149, Issue 23, p. 234101

The information contained within ground-state one- and two-electron reduced-density matrices (RDMs) can be used to compute wave functions and energies for...

FUNCTIONAL THEORY | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | K-SHELL EXCITATION | CHEMISTRY, PHYSICAL | STATIC-EXCHANGE CALCULATIONS | GAUSSIAN-BASIS SETS | RAY-ABSORPTION SPECTRA | DIAGRAMMATIC CONSTRUCTION SCHEME | ELECTRONIC-STRUCTURE | POLARIZATION PROPAGATOR | EXCITED-STATES | Operators (mathematics) | Approximation | Mathematical analysis | Self consistent fields | Wave functions | Excitation | Density | X ray absorption

FUNCTIONAL THEORY | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | K-SHELL EXCITATION | CHEMISTRY, PHYSICAL | STATIC-EXCHANGE CALCULATIONS | GAUSSIAN-BASIS SETS | RAY-ABSORPTION SPECTRA | DIAGRAMMATIC CONSTRUCTION SCHEME | ELECTRONIC-STRUCTURE | POLARIZATION PROPAGATOR | EXCITED-STATES | Operators (mathematics) | Approximation | Mathematical analysis | Self consistent fields | Wave functions | Excitation | Density | X ray absorption

Journal Article

Molecular Physics, ISSN 0026-8976, 03/2014, Volume 112, Issue 5-6, pp. 844 - 852

We adapt an algorithm for singles and doubles coupled cluster (CCSD) that uses density fitting or Cholesky decomposition (CD) in the construction and...

graphics processing units | singles doubles coupled cluster | density fitting | Density fitting | Graphics processing units | Singles doubles coupled cluster | QUANTUM-CHEMISTRY CALCULATIONS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | APPROXIMATE INTEGRALS | MULTICORE PARALLELIZATION | FROZEN NATURAL ORBITALS | OPTIMIZED VIRTUAL ORBITALS | 2-ELECTRON INTEGRALS | BASIS-SETS | CHOLESKY DECOMPOSITIONS | Graphics boards | Coupling (molecular) | Cadmium | Algorithms | Clusters | Central processing units | Density | Construction contracts | Chemistry | Physics

graphics processing units | singles doubles coupled cluster | density fitting | Density fitting | Graphics processing units | Singles doubles coupled cluster | QUANTUM-CHEMISTRY CALCULATIONS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | APPROXIMATE INTEGRALS | MULTICORE PARALLELIZATION | FROZEN NATURAL ORBITALS | OPTIMIZED VIRTUAL ORBITALS | 2-ELECTRON INTEGRALS | BASIS-SETS | CHOLESKY DECOMPOSITIONS | Graphics boards | Coupling (molecular) | Cadmium | Algorithms | Clusters | Central processing units | Density | Construction contracts | Chemistry | Physics

Journal Article

The Journal of Physical Chemistry Letters, ISSN 1948-7185, 07/2017, Volume 8, Issue 13, pp. 2951 - 2957

An explicitly time-dependent (TD) approach to equation-of-motion (EOM) coupled-cluster theory with single and double excitations (CCSD) is implemented for...

MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANALYTIC ENERGY DERIVATIVES | NANOSCIENCE & NANOTECHNOLOGY | EXCITED-STATES | MOLECULES | IRRADIATION | SPECTROSCOPY | K-SHELL EXCITATION | TRANSITIONS | DENSITY-FUNCTIONAL THEORY | BOND-BREAKING | CORE-EXCITATION SPECTRA

MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ANALYTIC ENERGY DERIVATIVES | NANOSCIENCE & NANOTECHNOLOGY | EXCITED-STATES | MOLECULES | IRRADIATION | SPECTROSCOPY | K-SHELL EXCITATION | TRANSITIONS | DENSITY-FUNCTIONAL THEORY | BOND-BREAKING | CORE-EXCITATION SPECTRA

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2013, Volume 9, Issue 1, pp. 293 - 299

We assess the accuracy of basis set truncations based on natural orbitals determined by second-order perturbation theory for computing noncovalent interaction...

SPACE | EXTRAPOLATION | WAVE-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | LIMIT | INTERMOLECULAR INTERACTIONS | MP2 | COUPLED-CLUSTER THEORY

SPACE | EXTRAPOLATION | WAVE-FUNCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | LIMIT | INTERMOLECULAR INTERACTIONS | MP2 | COUPLED-CLUSTER THEORY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 2015, Volume 143, Issue 21, p. 214104

We present a combined cavity quantum electrodynamics/ab initio electronic structure approach for simulating plasmon-molecule interactions in the time domain....

GOLD NANOPARTICLES | REDUCED DENSITY-MATRICES | QUANTUM-DOT | METAL-PARTICLE | FLUORESCENCE ENHANCEMENT | SILVER ELECTRODE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AU NANOPARTICLES | CHEMISTRY, PHYSICAL | FANO RESONANCE | SURFACE-ENHANCED RAMAN | OPTICAL-RESPONSE | Nanoparticles | Coupling (molecular) | Time dependence | Polarization | Electronic structure | Molecular structure | Computer simulation | Quantum electrodynamics | Quantum theory | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | QUANTUM ELECTRODYNAMICS | ELECTRONIC STRUCTURE | PLASMONS | MOLECULES | HARTREE-FOCK METHOD | ELECTRIC FIELDS | RESONANCE | ORIENTATION | HAMILTONIANS | TIME DEPENDENCE | POLARIZATION | GROUND STATES

GOLD NANOPARTICLES | REDUCED DENSITY-MATRICES | QUANTUM-DOT | METAL-PARTICLE | FLUORESCENCE ENHANCEMENT | SILVER ELECTRODE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AU NANOPARTICLES | CHEMISTRY, PHYSICAL | FANO RESONANCE | SURFACE-ENHANCED RAMAN | OPTICAL-RESPONSE | Nanoparticles | Coupling (molecular) | Time dependence | Polarization | Electronic structure | Molecular structure | Computer simulation | Quantum electrodynamics | Quantum theory | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | QUANTUM ELECTRODYNAMICS | ELECTRONIC STRUCTURE | PLASMONS | MOLECULES | HARTREE-FOCK METHOD | ELECTRIC FIELDS | RESONANCE | ORIENTATION | HAMILTONIANS | TIME DEPENDENCE | POLARIZATION | GROUND STATES

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 06/2013, Volume 9, Issue 6, pp. 2687 - 2696

We present an algorithm for coupled-cluster through perturbative triples [CCSD(T)] based on a t 1-dressed Hamiltonian and the use of density fitting (DF) or...

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 05/2011, Volume 134, Issue 17, pp. 174102 - 174102-10

Parametrization of the two-electron reduced density matrix (2-RDM) has recently enabled the direct calculation of electronic energies and 2-RDMs at the...

WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | WATER OXIDE | CHEMISTRY, PHYSICAL | CONTRACTED SCHRODINGER-EQUATION | ATOMS | APPROXIMATE SOLUTION | BASIS-SETS | ELECTRON CORRELATION | MOLECULES

WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | WATER OXIDE | CHEMISTRY, PHYSICAL | CONTRACTED SCHRODINGER-EQUATION | ATOMS | APPROXIMATE SOLUTION | BASIS-SETS | ELECTRON CORRELATION | MOLECULES

Journal Article

17.
Full Text
Spatial and Spin Symmetry Breaking in Semidefinite-Programming-Based Hartree–Fock Theory

Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2018, Volume 14, Issue 5, pp. 2418 - 2426

The Hartree–Fock problem was recently recast as a semidefinite optimization over the space of rank-constrained two-body reduced-density matrices (RDMs) [ Phys....

2-ELECTRON INTEGRAL EVALUATION | CONVERGENCE ACCELERATION | SYSTEM | GRAPHICAL PROCESSING UNITS | DENSITY-MATRIX | QUANTUM-CHEMISTRY | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | COUPLED-CLUSTER THEORY | MOLECULES | Potential energy | Broken symmetry | Equivalence | Matrix methods | Optimization | Symmetry | Chemistry | Physics

2-ELECTRON INTEGRAL EVALUATION | CONVERGENCE ACCELERATION | SYSTEM | GRAPHICAL PROCESSING UNITS | DENSITY-MATRIX | QUANTUM-CHEMISTRY | APPROXIMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | COUPLED-CLUSTER THEORY | MOLECULES | Potential energy | Broken symmetry | Equivalence | Matrix methods | Optimization | Symmetry | Chemistry | Physics

Journal Article

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 12/2019, Volume 21, Issue 48, pp. 26492 - 26501

We present a basis-independent metric to assess the quality of the electron density obtained from Kohn-Sham (KS) density functional theory (DFT). Given an...

WAVE-FUNCTIONS | ACCURATE | EXCHANGE-CORRELATION POTENTIALS | MATRICES | V-REPRESENTABILITY | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | M06 SUITE | STATE | ELECTRON-DENSITIES | GENERALIZED GRADIENT APPROXIMATION

WAVE-FUNCTIONS | ACCURATE | EXCHANGE-CORRELATION POTENTIALS | MATRICES | V-REPRESENTABILITY | CONSTRUCTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | M06 SUITE | STATE | ELECTRON-DENSITIES | GENERALIZED GRADIENT APPROXIMATION

Journal Article

ISSN 1463-9076, 12/2019, Volume 21, Issue 48, pp. 26492 - 2651

We present a basis-independent metric to assess the quality of the electron density obtained from Kohn-Sham (KS) density functional theory (DFT). Given an...

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