Matches in SemOpenAlex for { <https://semopenalex.org/work/W2142142624> ?p ?o ?g. }
- W2142142624 endingPage "R130" @default.
- W2142142624 startingPage "R103" @default.
- W2142142624 abstract "The highly accurate calculation of molecular electronic structure requires the expansion of the molecular electronic wavefunction to be as nearly complete as possible both in one- and n-electron space. In this review, we consider the convergence behaviour of computed electronic energies, in particular electronic enthalpies of reaction, as a function of the one-electron space. Based on the convergence behaviour, extrapolations to the limit of a complete one-electron basis are possible and such extrapolations are compared with the direct computation of electronic energies near the basis-set limit by means of explicitly correlated methods. The most elaborate and accurate computations are put into perspective with respect to standard and - from a computational point of view - inexpensive density functional, complete basis set (CBS) and Gaussian-2 calculations. Using the explicitly correlated coupled-cluster method including singles, doubles and non-iterative triples replacements, it is possible to compute (the electronic part of) enthalpies of reaction accurate to within 1 kJ mol-1. To achieve this level of accuracy with standard coupled-cluster methods, large basis sets or extrapolations to the basis-set limit are necessary to exploit fully the intrinsic accuracy of the coupled-cluster methods." @default.
- W2142142624 created "2016-06-24" @default.
- W2142142624 creator A5014682778 @default.
- W2142142624 creator A5023289690 @default.
- W2142142624 creator A5049075661 @default.
- W2142142624 creator A5055371325 @default.
- W2142142624 creator A5063052605 @default.
- W2142142624 date "1999-01-01" @default.
- W2142142624 modified "2023-10-03" @default.
- W2142142624 title "Highly accurate calculations of molecular electronic structure" @default.
- W2142142624 cites W1616868745 @default.
- W2142142624 cites W1964653967 @default.
- W2142142624 cites W1965725481 @default.
- W2142142624 cites W1970559039 @default.
- W2142142624 cites W1971063822 @default.
- W2142142624 cites W1977012521 @default.
- W2142142624 cites W1977677529 @default.
- W2142142624 cites W1978616710 @default.
- W2142142624 cites W1979409583 @default.
- W2142142624 cites W1981745234 @default.
- W2142142624 cites W1987539496 @default.
- W2142142624 cites W1987863728 @default.
- W2142142624 cites W1992718569 @default.
- W2142142624 cites W1993077801 @default.
- W2142142624 cites W1993268047 @default.
- W2142142624 cites W1994513470 @default.
- W2142142624 cites W1994917514 @default.
- W2142142624 cites W1995598456 @default.
- W2142142624 cites W1995619053 @default.
- W2142142624 cites W1998434228 @default.
- W2142142624 cites W1998667112 @default.
- W2142142624 cites W1998725642 @default.
- W2142142624 cites W2000576171 @default.
- W2142142624 cites W2000988042 @default.
- W2142142624 cites W2002782616 @default.
- W2142142624 cites W2003766833 @default.
- W2142142624 cites W2004333877 @default.
- W2142142624 cites W2004385135 @default.
- W2142142624 cites W2005571746 @default.
- W2142142624 cites W2006204334 @default.
- W2142142624 cites W2006758591 @default.
- W2142142624 cites W2007589105 @default.
- W2142142624 cites W2009595113 @default.
- W2142142624 cites W2010399932 @default.
- W2142142624 cites W2011345888 @default.
- W2142142624 cites W2012458244 @default.
- W2142142624 cites W2012460834 @default.
- W2142142624 cites W2012982996 @default.
- W2142142624 cites W2023271753 @default.
- W2142142624 cites W2024709639 @default.
- W2142142624 cites W2027521861 @default.
- W2142142624 cites W2027712654 @default.
- W2142142624 cites W2029449853 @default.
- W2142142624 cites W2029960443 @default.
- W2142142624 cites W2031324175 @default.
- W2142142624 cites W2031856796 @default.
- W2142142624 cites W2033094787 @default.
- W2142142624 cites W2033774079 @default.
- W2142142624 cites W2034815131 @default.
- W2142142624 cites W2036324186 @default.
- W2142142624 cites W2038725426 @default.
- W2142142624 cites W2039510096 @default.
- W2142142624 cites W2040195084 @default.
- W2142142624 cites W2040833793 @default.
- W2142142624 cites W2041893866 @default.
- W2142142624 cites W2044053567 @default.
- W2142142624 cites W2044415114 @default.
- W2142142624 cites W2044507210 @default.
- W2142142624 cites W2044686029 @default.
- W2142142624 cites W2045597171 @default.
- W2142142624 cites W2046623084 @default.
- W2142142624 cites W2049704162 @default.
- W2142142624 cites W2052573265 @default.
- W2142142624 cites W2054744949 @default.
- W2142142624 cites W2056155800 @default.
- W2142142624 cites W2058210956 @default.
- W2142142624 cites W2062606596 @default.
- W2142142624 cites W2064484346 @default.
- W2142142624 cites W2064537652 @default.
- W2142142624 cites W2068901722 @default.
- W2142142624 cites W2069006374 @default.
- W2142142624 cites W2069342338 @default.
- W2142142624 cites W2069572183 @default.
- W2142142624 cites W2070295485 @default.
- W2142142624 cites W2071968667 @default.
- W2142142624 cites W2073003219 @default.
- W2142142624 cites W2073205477 @default.
- W2142142624 cites W2077103765 @default.
- W2142142624 cites W2077528747 @default.
- W2142142624 cites W2078004970 @default.
- W2142142624 cites W2078146328 @default.
- W2142142624 cites W2078949482 @default.
- W2142142624 cites W2085585456 @default.
- W2142142624 cites W2086596229 @default.
- W2142142624 cites W2090358425 @default.
- W2142142624 cites W2092067295 @default.
- W2142142624 cites W2092669319 @default.
- W2142142624 cites W2092930273 @default.