About: Introduction of n-electron valence states for multireference perturbation theory

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scientific article (publication date: 15 June 2001)

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rdf:type	Item
description	artículu científicu espublizáu en 2001 (ast) 2001 թվականի հունիսին հրատարակված գիտական հոդված (hy) наукова стаття, опублікована в червні 2001 (uk) 2001 թուականի Յունիսին հրատարակուած գիտական յօդուած (hyw) scientific article (publication date: 15 June 2001) (en) مقالة علمية (نشرت في 15-6-2001) (ar) wetenschappelijk artikel (gepubliceerd op 2001/06/15) (nl) article scientifique publié en 2001 (fr) im Juni 2001 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q29395760-A3E1E590-951D-4002-BE95-1028C5C390A6
publication date	2001-06-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q29395760-3A283D57-EECA-4C89-9A1C-9302EE1436F5
language of work or name	English
cites work	wds:Q29395760-C4D45FED-0082-4F84-8038-31F8A9B562A8
cites work	Note on an Approximation Treatment for Many-Electron Systems
author name string	wds:Q29395760-04D427D0-0A33-4A0F-AFB5-9202386CAEFC wds:Q29395760-0C5A0CEC-C455-43C7-BE6A-561A3DCC755E wds:Q29395760-E6680332-FE45-40BA-AA7B-C62A02C0B885 wds:Q29395760-F949B60D-FAE3-41AB-AF9C-013B545DBD4E
author name string	J.-P. Malrieu S. Evangelisti T. Leininger R. Cimiraglia
rdfs:label	Introduction of n-electron valence states for multireference perturbation theory (en) Introduction of n-electron valence states for multireference perturbation theory (ast)
skos:prefLabel	Introduction of n-electron valence states for multireference perturbation theory (en) Introduction of n-electron valence states for multireference perturbation theory (ast)
name	Introduction of n-electron valence states for multireference perturbation theory (en) Introduction of n-electron valence states for multireference perturbation theory (ast)
author	wds:Q29395760-EBC896B3-14E6-4E1F-9EB4-F4CC9BC55BA9
author	Celestino Angeli
title	wds:Q29395760-20E0FC07-D93C-47C5-85CF-51B6D61D05D3
title	Introduction of n-electron valence states for multireference perturbation theory (en)
page(s)	wds:Q29395760-D1A4DB3A-E8DD-4EF8-9A92-E1BAA82661FB
page(s)	10252-10264
instance of	wds:Q29395760-71277A5E-CD64-4B76-B795-C207B487A09A
instance of	scholarly article
main subject	wds:Q29395760-818E58BE-ED07-4459-9309-85E2F963BA5B
main subject	perturbation theory
published in	wds:Q29395760-FC2F0C04-5220-4134-B4E6-B88F93D437F9
published in	Journal of Chemical Physics
issue	wds:Q29395760-E48F35F1-5589-437C-98CB-3F0FD66103B8
volume	wds:Q29395760-151A5434-4107-49C3-A06C-43AAF1593862
issue	23
volume	114
DOI	wds:Q29395760-FBC9A029-862B-4640-8629-0EFDF75B3A62
DOI	http://dx.doi.org/10.1063/1.1361246
DOI	10.1063/1.1361246
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q29395760
is cites work of	Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity Infrared absorption spectrum of the simplest Criegee intermediate CH2OO. Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Slow magnetization dynamics in a series of two-coordinate iron(ii) complexes Molpro: a general-purpose quantum chemistry program package Role of Halide Ions in the Nature of the Magnetic Anisotropy in Tetrahedral CoII Complexes Homoleptic Two-Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant Excitation energies of retinal chromophores: critical role of the structural model. Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes. A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(ii) complexes with single-molecule magnet behavior The lowest singlet states of octatetraene revisited. The effects of symmetry and rigidity on non-adiabatic dynamics in tertiary amines: a time-resolved photoelectron velocity-map imaging study of the cage-amine ABCO. Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators. An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory. Dynamic ruffling distortion of the heme substrate in non-canonical heme oxygenase enzymes Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies Coexistence of Different Electron-Transfer Mechanisms in the DNA Repair Process by Photolyase. Origin of the magnetic anisotropy in heptacoordinate Ni(II) and Co(II) complexes Computational Study of Oxidation of Guanine by Singlet Oxygen (1 Δg ) and Formation of Guanine:Lysine Cross-Links. Extended multi-configuration quasi-degenerate perturbation theory: the new approach to multi-state multi-reference perturbation theory Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study A time-dependent formulation of multi-reference perturbation theory. Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states. A convenient decontraction procedure of internally contracted state-specific multireference algorithms. Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state A Low Spin Manganese(IV) Nitride Single Molecule Magnet. A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigations. Strongly contracted canonical transformation theory The valence electronic structure and conformational flexibility of epichlorohydrin. Field-induced slow relaxation of magnetization in a pentacoordinate Co(II) compound [Co(phen)(DMSO)Cl2]. Suppressing of slow magnetic relaxation in tetracoordinate Co(II) field-induced single-molecule magnet in hybrid material with ferromagnetic barium ferrite. A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states. Analytical energy gradients for second-order multireference perturbation theory using density fitting. Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition. A new internally contracted multi-reference configuration interaction method. Additional global internal contraction in variations of multireference equation of motion coupled cluster theory. Multiconfiguration perturbation theory: size consistency at second order. Driven similarity renormalization group: Third-order multireference perturbation theory. Multireference equation-of-motion coupled cluster theory. Selection of active spaces for multiconfigurational wavefunctions Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states. The IPEA dilemma in CASPT2. A spin-adapted size-extensive state-specific multi-reference perturbation theory with various partitioning schemes. II. Molecular applications. Stochastic multi-reference perturbation theory with application to the linearized coupled cluster method.

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