About: A second order multiconfiguration SCF procedure with optimum convergence

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article by Hans‐Joachim Werner & Peter J. Knowles published June 1985 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в червні 1985 (uk) article scientifique publié en 1985 (fr) im Juni 1985 veröffentlichter wissenschaftlicher Artikel (de) article by Hans‐Joachim Werner & Peter J. Knowles published June 1985 in Journal of Chemical Physics (en)
publication date	wds:Q56386586-19DDA6E7-9DC8-47AC-87ED-93BF0B99FF18
publication date	1985-06-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q56386586-ABA2F5C2-6C51-4EAD-979D-98884057251C
language of work or name	English
cites work	wds:Q56386586-01E400B5-9896-4865-8BE4-49DBC0E29610 wds:Q56386586-6782AA6E-8907-42D1-9240-81838EA67F24 wds:Q56386586-8716549B-6959-4B1C-AF67-D76B33BFE5A3 wds:Q56386586-A3205AF9-0CE4-4331-9E8D-73BA059F94F4 wds:Q56386586-A45A5E23-EF7B-44BC-A249-C5B0C1910AF9
cites work	ImprovedSCF convergence acceleration The self‐consistent electron pairs method for multiconfiguration reference state functions Optimization of orbitals for multiconfigurational reference states A quadratically convergent MCSCF method for the simultaneous optimization of several states A new determinant-based full configuration interaction method
author name string	wds:Q56386586-D2DAF860-445D-484F-90ED-271B1EF4C7DF
author name string	Hans‐Joachim Werner
rdfs:label	A second order multiconfiguration SCF procedure with optimum convergence (en) A second order multiconfiguration SCF procedure with optimum convergence (nl)
skos:prefLabel	A second order multiconfiguration SCF procedure with optimum convergence (en) A second order multiconfiguration SCF procedure with optimum convergence (nl)
name	A second order multiconfiguration SCF procedure with optimum convergence (en) A second order multiconfiguration SCF procedure with optimum convergence (nl)
author	wds:Q56386586-DFCAB152-2998-4597-AE32-19C34D7D1D46
author	Peter J. Knowles
title	wds:Q56386586-62D80782-EF04-45E1-B998-6DF26B15A84C
title	A second order multiconfiguration SCF procedure with optimum convergence (en)
page(s)	wds:Q56386586-33E4E768-3042-463C-9E0C-745150492D5E
page(s)	5053-5063
instance of	wds:Q56386586-B7630EE0-EBCD-4488-989E-2A7D7F0B8B38
instance of	scholarly article
published in	wds:Q56386586-63FEE1AE-D49F-4A79-91F0-1E64623DAACC
published in	Journal of Chemical Physics
issue	wds:Q56386586-1B9EA338-E6D7-4824-8FAC-1D9BE30C8401
volume	wds:Q56386586-EE272F75-BDE8-4B65-8748-DE8AC80A4335
issue	11
volume	82
DOI	wds:Q56386586-8D3FA147-162F-4FB7-911C-128F27F4FD97
DOI	http://dx.doi.org/10.1063/1.448627
DOI	10.1063/1.448627
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q56386586
is cites work of	Oxygen-containing gas-phase diatomic trications and tetracations: ReO(z+), NbO(z+) and HfO(z+) (z=3, 4). Double core hole creation and subsequent Auger decay in NH3 and CH4 molecules. Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu). UV absorption spectrum of the C2 Criegee intermediate CH3CHOO. Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states Intruder state avoidance multireference Møller-Plesset perturbation theory. Product lambda-doublet ratios as an imprint of chemical reaction mechanism Molpro: a general-purpose quantum chemistry program package Intensity and wavelength control of a single molecule reaction: simulation of photodissociation of cold-trapped MgH+. Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets. Part I. Vibronic spectra simulations based on ab initio calculations Electronic and vibrational spectroscopy of 1-methylthymine and its water clusters: the dark state survives hydration. Spin-orbit interaction in heavy group 13 atoms and TlAr Extrapolation to the complete-basis-set limit and the implications of avoided crossings: The X Σ1g+, B Δ1g, and B′ Σ1g+ states of C2 Electronic states and spin-forbidden cooling transitions of AlH and AlF. Prospects for ultracold carbon via charge exchange reactions and laser cooled carbides Ultracold fluorine production via Doppler cooled BeF. Laser cooling of BH and GaF: insights from an ab initio study Laser cooling of BeCl and BeBr molecules in an ab initio method Bismuth-Boron Multiple Bonding in BiB2 O- and Bi2 B. Three electronic state model of the primary phototransformation of bacteriorhodopsin Relaxation of energetic S(1D) atoms in Xe gas: comparison of ab initio calculations with experimental data Mass-analyzed threshold ionization of an excited state of lanthanum dioxide Geometry, Electronic Structure, and Pseudo Jahn-Teller Effect in Tetrasilacyclobutadiene Analogues Tetragermacyclobutadiene: energetically disfavored with respect to its structural isomers Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore Construction of CASCI-type wave functions for very large active spaces. A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: the case of the singlet n-->pi* (CO) transition of the acrolein Electronic quenching of OH A 2Sigma+ radicals in single collision events with molecular hydrogen: quantum state distribution of the OH X 2Pi products Monitoring the effect of a control pulse on a conical intersection by time-resolved photoelectron spectroscopy Measurement and laser control of attosecond charge migration in ionized iodoacetylene Quantum study on the branching ratio of the reaction NO2+OH Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation. Accurate, two-state ab initio study of the ground and first-excited states of He2+, including exact treatment of all Born-Oppenheimer correction terms Exact quantum scattering study of the Ne+H(2) (+) reaction on a new ab initio potential energy surface Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface. Electronic fluxes during large amplitude vibrations of single, double and triple bonds. On the possible biological relevance of HSNO isomers: a computational investigation. The ab initio study of laser cooling of BBr and BCl. Laser cooling of MgCl and MgBr in theoretical approach First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance. An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units. The predicted spectrum of the hypermetallic molecule MgOMg A comparative study of the Au + H₂, Au⁺ + H₂, and Au⁻ + H₂ systems: Potential energy surfaces and dynamics of reactive collisions Structure and spectroscopic properties of low-lying states of the HOC(O)O radical Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition. Monomeric adenine decay dynamics influenced by the DNA environment A new ab initio potential energy surface of LiClH (1A') system and quantum dynamics calculation for Li + HCl (v = 0, j = 0-2) → LiCl + H reaction Interaction of O(-) and H2 at low temperatures. Characterization of gas phase WC²⁺: a thermodynamically stable carbide dication Theoretical investigations of the IO,q+ (q = 2, 3, 4) multi-charged ions: metastability, characterization and spectroscopy State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band. Photodissociation dynamics of H2S on new coupled ab initio potential energy surfaces

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