Matches in SemOpenAlex for { <https://semopenalex.org/work/W2007472414> ?p ?o ?g. }
Showing items 1 to 96 of
96
with 100 items per page.
- W2007472414 endingPage "4909" @default.
- W2007472414 startingPage "4901" @default.
- W2007472414 abstract "Rational and algebraic Padé approximants are applied to Møller–Plesset (MP) perturbation expansions of energies for a representative sample of atoms and small molecules. These approximants can converge to the full configuration–interaction result even when partial summation diverges. At order MP2 (the first order beyond the Hartree–Fock approximation), the best results are obtained from the rational [0/1] Padé approximant of the total energy. At MP3 rational and quadratic approximants are about equally good, and better than partial summation. At MP4, MP5, and MP6, quadratic approximants appear to be the most dependable method. The success of the quadratic approximants is attributed to their ability to model the singularity structure in the complex plane of the perturbation parameter. Two classes of systems are distinguished according to whether the dominant singularity is in the positive half plane (class A) or the negative half plane (class B). A new kind of quadratic approximant, with a constraint on one of its constituent polynomials, gives better results than conventional approximants for class B systems at MP4, MP5, and MP6. For CH3 with the C–H distance at twice the equilibrium value the quadratic approximants yield a complex value for the ground-state electronic energy. This is interpreted as a resonance eigenvalue embedded in the ionization continuum." @default.
- W2007472414 created "2016-06-24" @default.
- W2007472414 creator A5005329262 @default.
- W2007472414 date "2000-03-15" @default.
- W2007472414 modified "2023-09-27" @default.
- W2007472414 title "Convergent summation of Møller–Plesset perturbation theory" @default.
- W2007472414 cites W1976828279 @default.
- W2007472414 cites W1981401219 @default.
- W2007472414 cites W1993077801 @default.
- W2007472414 cites W1994969858 @default.
- W2007472414 cites W1999268643 @default.
- W2007472414 cites W2000412557 @default.
- W2007472414 cites W2000644654 @default.
- W2007472414 cites W2005358078 @default.
- W2007472414 cites W2008243510 @default.
- W2007472414 cites W2008719996 @default.
- W2007472414 cites W2019437362 @default.
- W2007472414 cites W2020147834 @default.
- W2007472414 cites W2021124658 @default.
- W2007472414 cites W2022591290 @default.
- W2007472414 cites W2033394076 @default.
- W2007472414 cites W2041192156 @default.
- W2007472414 cites W2042253738 @default.
- W2007472414 cites W2044940178 @default.
- W2007472414 cites W2046133158 @default.
- W2007472414 cites W2048475040 @default.
- W2007472414 cites W2058225864 @default.
- W2007472414 cites W2060216219 @default.
- W2007472414 cites W2067124358 @default.
- W2007472414 cites W2069006374 @default.
- W2007472414 cites W2072173740 @default.
- W2007472414 cites W2083986062 @default.
- W2007472414 cites W2112744295 @default.
- W2007472414 cites W2159996083 @default.
- W2007472414 cites W4245030507 @default.
- W2007472414 doi "https://doi.org/10.1063/1.481044" @default.
- W2007472414 hasPublicationYear "2000" @default.
- W2007472414 type Work @default.
- W2007472414 sameAs 2007472414 @default.
- W2007472414 citedByCount "31" @default.
- W2007472414 countsByYear W20074724142012 @default.
- W2007472414 countsByYear W20074724142017 @default.
- W2007472414 countsByYear W20074724142019 @default.
- W2007472414 countsByYear W20074724142020 @default.
- W2007472414 countsByYear W20074724142021 @default.
- W2007472414 countsByYear W20074724142022 @default.
- W2007472414 countsByYear W20074724142023 @default.
- W2007472414 crossrefType "journal-article" @default.
- W2007472414 hasAuthorship W2007472414A5005329262 @default.
- W2007472414 hasConcept C121332964 @default.
- W2007472414 hasConcept C129844170 @default.
- W2007472414 hasConcept C134306372 @default.
- W2007472414 hasConcept C153150388 @default.
- W2007472414 hasConcept C158693339 @default.
- W2007472414 hasConcept C16171025 @default.
- W2007472414 hasConcept C174256460 @default.
- W2007472414 hasConcept C179117685 @default.
- W2007472414 hasConcept C2524010 @default.
- W2007472414 hasConcept C33923547 @default.
- W2007472414 hasConcept C37914503 @default.
- W2007472414 hasConcept C62520636 @default.
- W2007472414 hasConcept C9376300 @default.
- W2007472414 hasConceptScore W2007472414C121332964 @default.
- W2007472414 hasConceptScore W2007472414C129844170 @default.
- W2007472414 hasConceptScore W2007472414C134306372 @default.
- W2007472414 hasConceptScore W2007472414C153150388 @default.
- W2007472414 hasConceptScore W2007472414C158693339 @default.
- W2007472414 hasConceptScore W2007472414C16171025 @default.
- W2007472414 hasConceptScore W2007472414C174256460 @default.
- W2007472414 hasConceptScore W2007472414C179117685 @default.
- W2007472414 hasConceptScore W2007472414C2524010 @default.
- W2007472414 hasConceptScore W2007472414C33923547 @default.
- W2007472414 hasConceptScore W2007472414C37914503 @default.
- W2007472414 hasConceptScore W2007472414C62520636 @default.
- W2007472414 hasConceptScore W2007472414C9376300 @default.
- W2007472414 hasIssue "11" @default.
- W2007472414 hasLocation W20074724141 @default.
- W2007472414 hasOpenAccess W2007472414 @default.
- W2007472414 hasPrimaryLocation W20074724141 @default.
- W2007472414 hasRelatedWork W1561910787 @default.
- W2007472414 hasRelatedWork W1856143274 @default.
- W2007472414 hasRelatedWork W1964600938 @default.
- W2007472414 hasRelatedWork W2013562113 @default.
- W2007472414 hasRelatedWork W2038494689 @default.
- W2007472414 hasRelatedWork W2078094738 @default.
- W2007472414 hasRelatedWork W2150601740 @default.
- W2007472414 hasRelatedWork W221013995 @default.
- W2007472414 hasRelatedWork W2963994063 @default.
- W2007472414 hasRelatedWork W3102107511 @default.
- W2007472414 hasVolume "112" @default.
- W2007472414 isParatext "false" @default.
- W2007472414 isRetracted "false" @default.
- W2007472414 magId "2007472414" @default.
- W2007472414 workType "article" @default.