Matches in DBpedia 2016-04 for { <http://dbpedia.org/resource/Ab_initio_quantum_chemistry_methods> ?p ?o }
- Ab_initio_quantum_chemistry_methods abstract "Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr. In its modern meaning ('from first principles of quantum mechanics') the term was used by Chen (when quoting an unpublished 1955 MIT report by Allen and Nesbet), by Roothaan and, in the title of an article, by Allen and Karo, who also clearly define it.Almost always the basis set (which is usually built from the LCAO ansatz) used to solve the Schrödinger equation is not complete, and does not span the Hilbert space associated with ionization and scattering processes (see continuous spectrum for more details). In the Hartree–Fock method and the configuration interaction method, this approximation allows one to treat the Schrödinger equation as a \"simple\" eigenvalue equation of the electronic molecular Hamiltonian, with a discrete set of solutions.".
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- Ab_initio_quantum_chemistry_methods wikiPageRevisionID "684790706".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Ab_initio.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Acetylene.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Ansatz.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Basis_set_(chemistry).
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Biomolecule.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Born–Oppenheimer_approximation.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Calculus_of_variations.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Category:Computational_chemistry.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Category:Theoretical_chemistry.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Complete_active_space_perturbation_theory.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Computational_chemistry.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Configuration_interaction.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Continuous_spectrum.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Coupled_cluster.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink David_P._Craig.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Density_functional_theory.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Disilyne.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Eigenvalues_and_eigenvectors.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Electronic_correlation.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Full_configuration_interaction.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Generalized_valence_bond.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Hartree–Fock_method.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Henry_F._Schaefer,_III.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Hilbert_space.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Integral.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Ionization.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Linear_combination_of_atomic_orbitals.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink List_of_quantum_chemistry_and_solid-state_physics_software.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Modern_valence_bond_theory.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Molecular_Hamiltonian.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Monotonic_function.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Monte_Carlo_method.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Multi-configurational_self-consistent_field.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Multireference_configuration_interaction.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Møller–Plesset_perturbation_theory.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink N-electron_valence_state_perturbation_theory.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Post-Hartree–Fock.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Quadratic_configuration_interaction.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Quantum_Monte_Carlo.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Quantum_chemistry.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Quantum_chemistry_composite_methods.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Restricted_open-shell_Hartree–Fock.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Robert_Parr.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Scattering.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Schrödinger_equation.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Semi-empirical_quantum_chemistry_method.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Spectrum_(functional_analysis).
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink State-universal_coupled_cluster.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Unrestricted_Hartree–Fock.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLink Wave_function.
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''Ab initio'' methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' approach".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' models".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' quantum chemistry methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' simulation".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio'' theory".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "''ab initio''".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "Ab initio calculations".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "Ab initio quantum chemistry methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio method".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio molecular calculations".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio quantum chemistry methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio quantum chemistry".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio quantum mechanics".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab initio".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "ab-initio".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "electronic structure theory".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "first-principle".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "linear scaling".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "multireference methods".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "quantum chemical calculation".
- Ab_initio_quantum_chemistry_methods wikiPageWikiLinkText "quantum-mechanical calculations".
- Ab_initio_quantum_chemistry_methods date "March 2015".
- Ab_initio_quantum_chemistry_methods reason "it cannot stand as an approachable summary of the overall article as its second paragraph is understandable only to a narrow subset of specialists".
- Ab_initio_quantum_chemistry_methods wikiPageUsesTemplate Template:Citation_needed.
- Ab_initio_quantum_chemistry_methods wikiPageUsesTemplate Template:Lead_rewrite.
- Ab_initio_quantum_chemistry_methods wikiPageUsesTemplate Template:Reflist.
- Ab_initio_quantum_chemistry_methods subject Category:Computational_chemistry.
- Ab_initio_quantum_chemistry_methods subject Category:Theoretical_chemistry.
- Ab_initio_quantum_chemistry_methods hypernym Methods.
- Ab_initio_quantum_chemistry_methods type Software.
- Ab_initio_quantum_chemistry_methods comment "Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene.The background is described by Parr.".
- Ab_initio_quantum_chemistry_methods label "Ab initio quantum chemistry methods".
- Ab_initio_quantum_chemistry_methods sameAs Q547605.
- Ab_initio_quantum_chemistry_methods sameAs Mètode_ab_initio.
- Ab_initio_quantum_chemistry_methods sameAs روشهای_شیمی_کوانتومی_اباینیشیو.
- Ab_initio_quantum_chemistry_methods sameAs Méthode_ab_initio_de_chimie_quantique.
- Ab_initio_quantum_chemistry_methods sameAs Metodo_ab_initio.
- Ab_initio_quantum_chemistry_methods sameAs 非経験的分子軌道法.
- Ab_initio_quantum_chemistry_methods sameAs 제1원리_계산.
- Ab_initio_quantum_chemistry_methods sameAs Metody_ab_initio_w_chemii_kwantowej.
- Ab_initio_quantum_chemistry_methods sameAs Métodos_ab_initio.
- Ab_initio_quantum_chemistry_methods sameAs m.0ch3z9.