Journal of Chemical Physics, ISSN 0021-9606, 01/2009, Volume 130, Issue 1, pp. 014101 - 014101-15

We present molecular applications of a spin free size-extensive state-specific multireference perturbation theory (SS-MRPT...

Rayleigh scattering | BRILLOUIN-WIGNER | nitrogen compounds | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | lithium compounds | CORRELATED WAVE-FUNCTIONS | FOCK SPACE | ENERGY SURFACES | Schrodinger equation | perturbation theory | GENERAL-MODEL-SPACE | MOLECULAR APPLICATIONS | organic compounds | RAYLEIGH-SCHRODINGER PERTURBATION | ELECTRONIC-STRUCTURE THEORY | BOND-BREAKING | COUPLED-CLUSTER THEORY

Rayleigh scattering | BRILLOUIN-WIGNER | nitrogen compounds | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | lithium compounds | CORRELATED WAVE-FUNCTIONS | FOCK SPACE | ENERGY SURFACES | Schrodinger equation | perturbation theory | GENERAL-MODEL-SPACE | MOLECULAR APPLICATIONS | organic compounds | RAYLEIGH-SCHRODINGER PERTURBATION | ELECTRONIC-STRUCTURE THEORY | BOND-BREAKING | COUPLED-CLUSTER THEORY

Journal Article

Nonlinearity, ISSN 0951-7715, 09/2014, Volume 27, Issue 9, pp. 1999 - 2033

.... The classical results of density functional perturbation theory in the non-degenerate case (that is when the Fermi level is not a degenerate eigenvalue of the mean-field Hamiltonian...

perturbation theory | quantum chemistry | density functional theory | SPECTRAL DECOMPOSITION | MATHEMATICS, APPLIED | QUANTUM-CHEMISTRY | EQUATIONS | ATOMS | PHYSICS, MATHEMATICAL | Perturbation theory | Occupation | Fermi level | Perturbation methods | Fermi surfaces | Eigenvalues | Mathematical models | Density | Mathematical Physics | Mathematics

perturbation theory | quantum chemistry | density functional theory | SPECTRAL DECOMPOSITION | MATHEMATICS, APPLIED | QUANTUM-CHEMISTRY | EQUATIONS | ATOMS | PHYSICS, MATHEMATICAL | Perturbation theory | Occupation | Fermi level | Perturbation methods | Fermi surfaces | Eigenvalues | Mathematical models | Density | Mathematical Physics | Mathematics

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2018, Volume 149, Issue 3, p. 030901

... beyond the limitations of configuration interaction and perturbation theory.

CONFIGURATION-INTERACTION METHOD | BRILLOUIN-WIGNER | QUANTUM-CHEMISTRY | SELF-CONSISTENT-FIELD | CANONICAL TRANSFORMATION THEORY | MOLECULAR APPLICATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ACTIVE-SPACE | DENSITY-FUNCTIONAL THEORY | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | Perturbation theory | Electronic structure | Correlation | Configuration interaction | Molecular structure | Electrons

CONFIGURATION-INTERACTION METHOD | BRILLOUIN-WIGNER | QUANTUM-CHEMISTRY | SELF-CONSISTENT-FIELD | CANONICAL TRANSFORMATION THEORY | MOLECULAR APPLICATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ACTIVE-SPACE | DENSITY-FUNCTIONAL THEORY | OPEN-SHELL | 2ND-ORDER PERTURBATION-THEORY | Perturbation theory | Electronic structure | Correlation | Configuration interaction | Molecular structure | Electrons

Journal Article

Molecular Physics, ISSN 0026-8976, 01/2008, Volume 106, Issue 1, pp. 57 - 74

The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is applied to the autoaromatisation of hex-3-ene-1,5-diyne, the Bergman reaction...

perturbation theory | multireference | Brillouin-Wigner | Bergman reaction | electron correlation | Perturbation theory | Electron correlation | Multireference | P-BENZYNE | MOLECULAR CALCULATIONS | ORBITAL BASES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLET BENZYNE THERMOCHEMISTRY | ENEDIYNE ANTICANCER ANTIBIOTICS | COUPLED-CLUSTER | SYSTEMATIC SEQUENCES | WAVE-FUNCTIONS | POTENT ANTITUMOR ANTIBIOTICS

perturbation theory | multireference | Brillouin-Wigner | Bergman reaction | electron correlation | Perturbation theory | Electron correlation | Multireference | P-BENZYNE | MOLECULAR CALCULATIONS | ORBITAL BASES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SINGLET BENZYNE THERMOCHEMISTRY | ENEDIYNE ANTICANCER ANTIBIOTICS | COUPLED-CLUSTER | SYSTEMATIC SEQUENCES | WAVE-FUNCTIONS | POTENT ANTITUMOR ANTIBIOTICS

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 2008, Volume 129, Issue 18, p. 184105

We have formulated and implemented the multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples [MR...

BRILLOUIN-WIGNER | CYCLOBUTADIENE | CONFIGURATION-INTERACTION | MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SIZE-EXTENSIVITY CORRECTION | EXCITED-STATES | coupled cluster calculations | perturbation theory | excited states | SINGLET-TRIPLET SEPARATION | organic compounds | HILBERT-SPACE | oxygen | EQUATION | SCHRODINGER PERTURBATION-THEORY

BRILLOUIN-WIGNER | CYCLOBUTADIENE | CONFIGURATION-INTERACTION | MOLECULE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SIZE-EXTENSIVITY CORRECTION | EXCITED-STATES | coupled cluster calculations | perturbation theory | excited states | SINGLET-TRIPLET SEPARATION | organic compounds | HILBERT-SPACE | oxygen | EQUATION | SCHRODINGER PERTURBATION-THEORY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 11/2008, Volume 129, Issue 17, pp. 174101 - 174101-15

The performance of (i) the reduced multireference (RMR) coupled-cluster (CC) method with singles and doubles (RMR CCSD) that employs a modest-size MR CISD wave...

EXTERNALLY CORRECTED SINGLES | free radicals | BRILLOUIN-WIGNER | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | CHEMISTRY, PHYSICAL | NONITERATIVE ENERGY CORRECTIONS | triplet state | PERTURBATION-THEORY | WAVE-FUNCTION | MOLECULAR-SYSTEMS | coupled cluster calculations | perturbation theory | density functional theory | organic compounds | SCF calculations | STATE-UNIVERSAL | isomerism | PHOTOELECTRON-SPECTROSCOPY

EXTERNALLY CORRECTED SINGLES | free radicals | BRILLOUIN-WIGNER | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | CHEMISTRY, PHYSICAL | NONITERATIVE ENERGY CORRECTIONS | triplet state | PERTURBATION-THEORY | WAVE-FUNCTION | MOLECULAR-SYSTEMS | coupled cluster calculations | perturbation theory | density functional theory | organic compounds | SCF calculations | STATE-UNIVERSAL | isomerism | PHOTOELECTRON-SPECTROSCOPY

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 134, Issue 11, pp. 114102 - 114102-15

We have formulated and implemented an internally contracted multireference coupled cluster (ic-MRCC) approach aimed at solving two of the problems encountered...

PERTURBATION-THEORY | BRILLOUIN-WIGNER | SINGLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | STATE | SIZE-EXTENSIVE MODIFICATION | FULL CONFIGURATION-INTERACTION | OPEN-SHELL | EQUATION | ELECTRON CORRELATION

PERTURBATION-THEORY | BRILLOUIN-WIGNER | SINGLE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | STATE | SIZE-EXTENSIVE MODIFICATION | FULL CONFIGURATION-INTERACTION | OPEN-SHELL | EQUATION | ELECTRON CORRELATION

Journal Article

Chemical Physics, ISSN 0301-0104, 06/2012, Volume 401, pp. 15 - 26

We have investigated various interesting and computationally challenging systems [H2O, H2O+, BeC, MgC, CO+, Be3, benzene, trimethylenemethanes and...

Ground, or excited/ionized states | State specific multireference MÃ¸llerâ€“Plesset perturbation theory | Excitation or ionization energy | Spectroscopic constants | State specific multireference MÃ¸ller-Plesset perturbation theory | SELF-CONSISTENT-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RADIATIVE TRANSITION-PROBABILITIES | FULL CONFIGURATION-INTERACTION | VIBRATIONAL FREQUENCIES | WAVE-FUNCTIONS | State specific multireference Moller-Plesset perturbation theory | POTENTIAL-ENERGY SURFACES | MOLECULAR APPLICATIONS | WIGNER COUPLED-CLUSTER | ELECTRONIC-STRUCTURE | PHOTOELECTRON-SPECTROSCOPY

Ground, or excited/ionized states | State specific multireference MÃ¸llerâ€“Plesset perturbation theory | Excitation or ionization energy | Spectroscopic constants | State specific multireference MÃ¸ller-Plesset perturbation theory | SELF-CONSISTENT-FIELD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RADIATIVE TRANSITION-PROBABILITIES | FULL CONFIGURATION-INTERACTION | VIBRATIONAL FREQUENCIES | WAVE-FUNCTIONS | State specific multireference Moller-Plesset perturbation theory | POTENTIAL-ENERGY SURFACES | MOLECULAR APPLICATIONS | WIGNER COUPLED-CLUSTER | ELECTRONIC-STRUCTURE | PHOTOELECTRON-SPECTROSCOPY

Journal Article

Journal of Chemical Physics, ISSN 0021-9606, 10/2006, Volume 125, Issue 15, pp. 154113 - 154113-16

For the first time high-order excitations ( n > 2 ) have been studied in three multireference couple cluster (MRCC) theories built on the wave operator...

CONFIGURATION-INTERACTION METHOD | PERTURBATION-THEORY | EXCITED ELECTRONIC STATES | BRILLOUIN-WIGNER | DOUBLES METHOD | SINGLE-REFERENCE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONDYNAMIC CORRELATION | ORBITAL CHOICE | OPEN-SHELL

CONFIGURATION-INTERACTION METHOD | PERTURBATION-THEORY | EXCITED ELECTRONIC STATES | BRILLOUIN-WIGNER | DOUBLES METHOD | SINGLE-REFERENCE | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NONDYNAMIC CORRELATION | ORBITAL CHOICE | OPEN-SHELL

Journal Article

Journal of Chemical Theory and Computation, ISSN 1549-9618, 02/2017, Volume 13, Issue 2, pp. 602 - 615

We demonstrate a block-tensor based implementation of coupled-cluster valence-bond singles and doubles (CCVB-SD) [Small, D. W.; Head-Gordon M. J. Chem. Phys....

INNER-PROJECTION TECHNIQUE | NUDGED ELASTIC BAND | EFFICIENT COMPUTER IMPLEMENTATION | MATRIX RENORMALIZATION-GROUP | QUADRUPLY EXCITED CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WIGNER PERTURBATION-THEORY | CYCLIC-POLYENE MODEL | CONSISTENT WAVE-FUNCTIONS | 2-DIMENSIONAL GRAPHENE NANORIBBONS | STATIC ELECTRONIC-PROPERTIES | Occupation | Reduction | Orbitals | Correlation | Computation | Qualitative analysis | Density | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

INNER-PROJECTION TECHNIQUE | NUDGED ELASTIC BAND | EFFICIENT COMPUTER IMPLEMENTATION | MATRIX RENORMALIZATION-GROUP | QUADRUPLY EXCITED CLUSTERS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | WIGNER PERTURBATION-THEORY | CYCLIC-POLYENE MODEL | CONSISTENT WAVE-FUNCTIONS | 2-DIMENSIONAL GRAPHENE NANORIBBONS | STATIC ELECTRONIC-PROPERTIES | Occupation | Reduction | Orbitals | Correlation | Computation | Qualitative analysis | Density | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Journal Article

The Journal of chemical physics, ISSN 1089-7690, 2011, Volume 134, Issue 22, pp. 224102 - 224102-13

We report a general implementation of alternative formulations of single-reference coupled cluster theory (extended, unitary, and variational) with...

BODY PERTURBATION-THEORY | BRILLOUIN-WIGNER | QUANTUM-CHEMISTRY | CONFIGURATION-INTERACTION | DOUBLES METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATE-UNIVERSAL | OPEN-SHELL | REFERENCE FORMALISM | ELECTRONIC-STRUCTURE THEORY | MOLECULAR-PROPERTIES

BODY PERTURBATION-THEORY | BRILLOUIN-WIGNER | QUANTUM-CHEMISTRY | CONFIGURATION-INTERACTION | DOUBLES METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATE-UNIVERSAL | OPEN-SHELL | REFERENCE FORMALISM | ELECTRONIC-STRUCTURE THEORY | MOLECULAR-PROPERTIES

Journal Article

JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 07/2008, Volume 129, Issue 2

In view of the initial success of the complete active space (CAS) based size-extensive state-specific multireference perturbation theory (SS-MRPT) [J. Phys. Chem. A 103, 1822 (1999...

MOLLER-PLESSET | BRILLOUIN-WIGNER | WAVE-FUNCTIONS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BENCHMARK CALCULATIONS | FULL CONFIGURATION-INTERACTION | BOND-BREAKING | COUPLED-CLUSTER THEORY | DOUBLE-ZETA BASIS | ELECTRONIC-STRUCTURE

MOLLER-PLESSET | BRILLOUIN-WIGNER | WAVE-FUNCTIONS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BENCHMARK CALCULATIONS | FULL CONFIGURATION-INTERACTION | BOND-BREAKING | COUPLED-CLUSTER THEORY | DOUBLE-ZETA BASIS | ELECTRONIC-STRUCTURE

Journal Article

Journal of Physics A: Mathematical and Theoretical, ISSN 1751-8113, 07/2017, Volume 50, Issue 31, p. 315202

A theory of quasi-neutral equilibrium states of charges above a liquid dielectric surface is developed. This theory is based on the first principles of quantum...

helium film | phase transition | perturbation theory | surface electrons | variation principle | INSTABILITY | PHYSICS, MULTIDISCIPLINARY | PHASE-TRANSITIONS | STABILITY | HELIUM SURFACE | PHYSICS, MATHEMATICAL | WIGNER CRYSTAL | 2-DIMENSIONAL ELECTRON-SYSTEM

helium film | phase transition | perturbation theory | surface electrons | variation principle | INSTABILITY | PHYSICS, MULTIDISCIPLINARY | PHASE-TRANSITIONS | STABILITY | HELIUM SURFACE | PHYSICS, MATHEMATICAL | WIGNER CRYSTAL | 2-DIMENSIONAL ELECTRON-SYSTEM

Journal Article