The construction and interpretation of MCSCF wavefunctions.
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A natural orbital diagnostic for multiconfigurational character in correlated wave functionsAb initio investigation of potential energy curves of the 23 electronic states of IBr correlating to neutral (2)P atoms.Nonadiabatic effects in C-Br bond scission in the photodissociation of bromoacetyl chloride.Pentavalent lanthanide nitride-oxides: NPrO and NPrO- complexes with N≡Pr triple bondsMatrix isolation ESR and theoretical studies of metal phosphides.Carbon-hydrogen bond activation, C-N bond coupling, and cycloaddition reactivity of a three-coordinate nickel complex featuring a terminal imido ligand.Infrared, Raman, and Ultraviolet Absorption Spectra and Theoretical Calculations and Structure of 2,3,5,6-Tetrafluoropyridine in its Ground and Excited Electronic States.Mechanism of the Intramolecular Hexadehydro-Diels-Alder ReactionInfrared, Raman, and ultraviolet absorption spectra and theoretical calculations and structure of 2,6-difluoropyridine in its ground and excited electronic states.Synthesis and reactivity of a mononuclear non-haem cobalt(IV)-oxo complex.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.A simplified ab initio treatment of diradicaloid structures produced from stretching and breaking chemical bonds.Generalized-active-space pair-density functional theory: an efficient method to study large, strongly correlated, conjugated systems.Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach.Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters.Chemical bonding: the orthogonal valence-bond viewImproved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure.Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.Singlet and triplet potential surfaces for the O2+C2H4 reaction.Communication: Energetics of reaction pathways for reactions of ethenol with the hydroxyl radical: the importance of internal hydrogen bonding at the transition state.Molecular models predict light-induced glutamine tautomerization in BLUF photoreceptors.Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations.A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking.An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units.An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units.Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(3P) processing of hydrocarbon materials.Electronic structure of the S1 state in methylcobalamin: insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations.A quadratically convergent VBSCF method.Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model.R-matrix calculation of low-energy electron collisions with uracil.Generalized valence bond wave functions in quantum Monte Carlo.Quantifying the nature of lone pair domains.A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units.Diversity of Chemical Bonding and Oxidation States in MS4 Molecules of Group 8 Elements.Post-modern valence bond theory for strongly correlated electron spins.Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene.Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.Computational quantum chemistry for single Heisenberg spin couplings made simple: just one spin flip required.Coupled cluster valence bond theory for open-shell systems with application to very long range strong correlation in a polycarbene dimer.
P2860
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P2860
The construction and interpretation of MCSCF wavefunctions.
description
1998 nî lūn-bûn
@nan
1998年の論文
@ja
1998年論文
@yue
1998年論文
@zh-hant
1998年論文
@zh-hk
1998年論文
@zh-mo
1998年論文
@zh-tw
1998年论文
@wuu
1998年论文
@zh
1998年论文
@zh-cn
name
The construction and interpretation of MCSCF wavefunctions.
@ast
The construction and interpretation of MCSCF wavefunctions.
@en
type
label
The construction and interpretation of MCSCF wavefunctions.
@ast
The construction and interpretation of MCSCF wavefunctions.
@en
prefLabel
The construction and interpretation of MCSCF wavefunctions.
@ast
The construction and interpretation of MCSCF wavefunctions.
@en
P1476
The construction and interpretation of MCSCF wavefunctions.
@en
P2093
P304
P356
10.1146/ANNUREV.PHYSCHEM.49.1.233
P577
1998-01-01T00:00:00Z