Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049464201> ?p ?o ?g. }
- W2049464201 endingPage "126" @default.
- W2049464201 startingPage "95" @default.
- W2049464201 abstract "One-electron properties of molecules can be calculated either as an expectation value of the corresponding one-electron operator or as the response of the molecule with regard to a perturbation that leads to the property in question. Advantages of the later approach are discussed and general ways to calculate response properties for Møller-Plesset perturbation (MPn) and quadratic CI (QCI) methods are given. Response properties (electron density distribution, atomic charges, dipole moments, quadrupole moments) of 20 small molecules have been calculated by nine different methods using the 6-31G(d,p) and 6-311G(2d,2p) (or MC-311G(2d,2p) for second row atoms) basis set. For some test cases, it is shown that correlation corrections to response properties oscillate depending on the method and basis set. MPn values of the response properties have not converged for n = 4 and probably also not for n = 5 or 6. This is concluded from an analysis of QCI results in terms of MP perturbation theory." @default.
- W2049464201 created "2016-06-24" @default.
- W2049464201 creator A5001279277 @default.
- W2049464201 creator A5026154227 @default.
- W2049464201 creator A5049447118 @default.
- W2049464201 date "1991-09-01" @default.
- W2049464201 modified "2023-10-12" @default.
- W2049464201 title "Determination and use of response densities" @default.
- W2049464201 cites W1530604732 @default.
- W2049464201 cites W1565039099 @default.
- W2049464201 cites W1650728208 @default.
- W2049464201 cites W1653050201 @default.
- W2049464201 cites W1964337872 @default.
- W2049464201 cites W1964554091 @default.
- W2049464201 cites W1965581090 @default.
- W2049464201 cites W1966730125 @default.
- W2049464201 cites W1967824245 @default.
- W2049464201 cites W1968695600 @default.
- W2049464201 cites W1968940900 @default.
- W2049464201 cites W1968943197 @default.
- W2049464201 cites W1970214770 @default.
- W2049464201 cites W1971275758 @default.
- W2049464201 cites W1975708211 @default.
- W2049464201 cites W1977606187 @default.
- W2049464201 cites W1978306371 @default.
- W2049464201 cites W1978857818 @default.
- W2049464201 cites W1978982459 @default.
- W2049464201 cites W1986751761 @default.
- W2049464201 cites W1998705691 @default.
- W2049464201 cites W2003183213 @default.
- W2049464201 cites W2004422340 @default.
- W2049464201 cites W2005358078 @default.
- W2049464201 cites W2008117787 @default.
- W2049464201 cites W2010630535 @default.
- W2049464201 cites W2011888649 @default.
- W2049464201 cites W2012787058 @default.
- W2049464201 cites W2020147834 @default.
- W2049464201 cites W2022495401 @default.
- W2049464201 cites W2023045222 @default.
- W2049464201 cites W2029954080 @default.
- W2049464201 cites W2030012815 @default.
- W2049464201 cites W2031856796 @default.
- W2049464201 cites W2031964198 @default.
- W2049464201 cites W2044940178 @default.
- W2049464201 cites W2045595265 @default.
- W2049464201 cites W2051049277 @default.
- W2049464201 cites W2057936594 @default.
- W2049464201 cites W2058654558 @default.
- W2049464201 cites W2062803430 @default.
- W2049464201 cites W2062855563 @default.
- W2049464201 cites W2064179611 @default.
- W2049464201 cites W2064992468 @default.
- W2049464201 cites W2072683084 @default.
- W2049464201 cites W2076107228 @default.
- W2049464201 cites W2078409902 @default.
- W2049464201 cites W2080618037 @default.
- W2049464201 cites W2087743813 @default.
- W2049464201 cites W2090186533 @default.
- W2049464201 cites W2090912545 @default.
- W2049464201 cites W2094642658 @default.
- W2049464201 cites W2108980885 @default.
- W2049464201 cites W2148080533 @default.
- W2049464201 cites W2152468474 @default.
- W2049464201 cites W2162172054 @default.
- W2049464201 cites W2165587564 @default.
- W2049464201 cites W2995411171 @default.
- W2049464201 cites W4232563800 @default.
- W2049464201 cites W4240924588 @default.
- W2049464201 doi "https://doi.org/10.1016/0166-1280(91)89008-o" @default.
- W2049464201 hasPublicationYear "1991" @default.
- W2049464201 type Work @default.
- W2049464201 sameAs 2049464201 @default.
- W2049464201 citedByCount "41" @default.
- W2049464201 countsByYear W20494642012012 @default.
- W2049464201 countsByYear W20494642012013 @default.
- W2049464201 countsByYear W20494642012015 @default.
- W2049464201 countsByYear W20494642012019 @default.
- W2049464201 countsByYear W20494642012023 @default.
- W2049464201 crossrefType "journal-article" @default.
- W2049464201 hasAuthorship W2049464201A5001279277 @default.
- W2049464201 hasAuthorship W2049464201A5026154227 @default.
- W2049464201 hasAuthorship W2049464201A5049447118 @default.
- W2049464201 hasConcept C104317684 @default.
- W2049464201 hasConcept C121332964 @default.
- W2049464201 hasConcept C121864883 @default.
- W2049464201 hasConcept C129844170 @default.
- W2049464201 hasConcept C147597530 @default.
- W2049464201 hasConcept C158448853 @default.
- W2049464201 hasConcept C17020691 @default.
- W2049464201 hasConcept C173523689 @default.
- W2049464201 hasConcept C174256460 @default.
- W2049464201 hasConcept C177918212 @default.
- W2049464201 hasConcept C184779094 @default.
- W2049464201 hasConcept C185592680 @default.
- W2049464201 hasConcept C2524010 @default.
- W2049464201 hasConcept C32909587 @default.
- W2049464201 hasConcept C33923547 @default.
- W2049464201 hasConcept C35052450 @default.