Higher-order equation-of-motion coupled-cluster methods for ionization processes.
about
High-order electron-correlation methods with scalar relativistic and spin-orbit corrections.Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.Different equation-of-motion coupled cluster methods with different reference functions: the formyl radical.Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization.Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples.Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle-2-hole and 4-hole-2-particle excitations and their active-space extensions.Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: the detailed interconnections.A new electronic structure method for doublet states: configuration interaction in the space of ionized 1h and 2h1p determinants.Charge localization and Jahn-Teller distortions in the benzene dimer cation.Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore.Electronic structure of the benzene dimer cation.Benchmark full configuration interaction and equation-of-motion coupled-cluster model with single and double substitutions for ionized systems results for prototypical charge transfer systems: noncovalent ionized dimers.Spectroscopic signatures of proton transfer dynamics in the water dimer cation.Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx.Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions.Combining active-space coupled-cluster methods with moment energy corrections via the CC(P;Q) methodology, with benchmark calculations for biradical transition states.Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment.Coupled-cluster interpretation of the photoelectron spectrum of Ag3 (.).Equation-of-motion coupled cluster method for the description of the high spin excited states.Assessment of the extended Koopmans' theorem for the chemical reactivity: Accurate computations of chemical potentials, chemical hardnesses, and electrophilicity indices.A new scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: theory, implementation, and examples.Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70.Equation-of-motion coupled cluster method for high spin double electron attachment calculations.The extended Koopmans' theorem for orbital-optimized methods: accurate computation of ionization potentials.The equation-of-motion coupled cluster method for triple electron attached states.Equation-of-motion coupled-cluster method for ionized states with spin-orbit coupling.Excited and ionized states of the ozone molecule with full triples coupled cluster methods.Intermediate Hamiltonian Fock-space multireference coupled-cluster method with full triples for calculation of excitation energies.Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function.Higher-order equation-of-motion coupled-cluster methods for electron attachment.Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods.A hierarchy of local coupled cluster singles and doubles response methods for ionization potentials.
P2860
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P2860
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@en
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@nl
type
label
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@en
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@nl
prefLabel
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@en
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@nl
P2860
P356
P1476
Higher-order equation-of-motion coupled-cluster methods for ionization processes.
@en
P2093
Muneaki Kamiya
P2860
P304
P356
10.1063/1.2244570
P407
P577
2006-08-01T00:00:00Z