Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons

Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons

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http://www.wikidata.org/entity/Q58687532
On the energy invariance of open‐shell perturbation theory with respect to unitary transformations of molecular orbitalsScalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface.Reactive Species Involved in the Regioselective Photooxidation of Heptamethine CyaninesHigh-level theoretical study of the NO dimer and tetramer: has the tetramer been observed?A Structurally Characterized Organometallic Plutonium(IV) Complex.The axial methionine ligand may control the redox reorganizations in the active site of blue copper proteins.Mechanism for the abiotic synthesis of uracil via UV-induced oxidation of pyrimidine in pure H(2)O ices under astrophysical conditions.Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethylene.Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations.Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments.Stable negative ions and shape resonances in a series of organic molecules.Mechanisms for the formation of thymine under astrophysical conditions and implications for the origin of life.On the convergence of Z-averaged perturbation theory.Ab initio electronic structure study of a model water splitting dimer complex.Initiating molecular growth in the interstellar medium via dimeric complexes of observed ions and moleculesFormulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
P2860

Open‐shell restricted Hartree–Fock perturbation theory: Some considerations and comparisons

Item
http://www.wikidata.org/entity/Q58687532
description
im Mai 1994 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 1994
@uk
name
Open‐shell restricted Hartree– ...... considerations and comparisons
@en
Open‐shell restricted Hartree– ...... considerations and comparisons
@nl
type
label
Open‐shell restricted Hartree– ...... considerations and comparisons
@en
Open‐shell restricted Hartree– ...... considerations and comparisons
@nl
prefLabel
Open‐shell restricted Hartree– ...... considerations and comparisons
@en
Open‐shell restricted Hartree– ...... considerations and comparisons
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P356
P1433
P1476
Open‐shell restricted Hartree– ...... considerations and comparisons
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577