Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/srDFT_SC
This commit is contained in:
Emmanuel Giner
commit
2dbafa45c0
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
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|
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|
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\bibcite{Lev-PNAS-79}{{54}{1979}{{Levy}}{{}}}
|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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\bibcite{PerSavBur-PRA-95}{{76}{1995}{{Perdew, Savin,\ and\ Burke}}{{}}}
|
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|
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\bibcite{BytLaiRuedenJCP05}{{79}{2005}{{Bytautas\ and\ Ruedenberg}}{{}}}
|
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|
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|
||||
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|
||||
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|
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|
||||
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|
||||
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|
||||
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|
||||
\bibcite{Dun-JCP-89}{{88}{1989}{{Dunning}}{{}}}
|
||||
\bibcite{LieCle-JCP-74a}{{89}{1974}{{Lie\ and\ Clementi}}{{}}}
|
||||
\bibcite{gamess}{{90}{2005}{{Gordon\ and\ Schmidt}}{{}}}
|
||||
\bibcite{HibHumByrLen-JCP-94}{{91}{1994}{{{P. C. Hiberty S. Humbel, C. P. Byrman and J. H. van Lenthe}}}{{}}}
|
||||
\bibcite{Sav-CP-09}{{92}{2009}{{Savin}}{{}}}
|
||||
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|
||||
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|
||||
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|
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|
||||
\BOOKMARK [0][-]{section*.2}{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}{}% 2
|
||||
\BOOKMARK [1][-]{section*.1}{Abstract}{section*.2}% 1
|
||||
\BOOKMARK [1][-]{section*.3}{Introduction}{section*.2}% 3
|
||||
\BOOKMARK [1][-]{section*.4}{Theory}{section*.2}% 4
|
||||
\BOOKMARK [2][-]{section*.5}{Basic theory}{section*.4}% 5
|
||||
\BOOKMARK [2][-]{section*.6}{Effective interaction in a finite basis}{section*.4}% 6
|
||||
\BOOKMARK [2][-]{section*.7}{Local range-separation function}{section*.4}% 7
|
||||
\BOOKMARK [3][-]{section*.8}{General definition}{section*.7}% 8
|
||||
\BOOKMARK [3][-]{section*.9}{Frozen-core approximation}{section*.7}% 9
|
||||
\BOOKMARK [2][-]{section*.10}{General form of the complementary functional}{section*.4}% 10
|
||||
\BOOKMARK [3][-]{section*.11}{Generic approximate form}{section*.10}% 11
|
||||
\BOOKMARK [3][-]{section*.12}{Two limits where the complementary functional vanishes}{section*.10}% 12
|
||||
\BOOKMARK [2][-]{section*.13}{Requirements on the complementary functional for strong correlation}{section*.4}% 13
|
||||
\BOOKMARK [3][-]{section*.14}{Spin-multiplet degeneracy}{section*.13}% 14
|
||||
\BOOKMARK [3][-]{section*.15}{Size consistency}{section*.13}% 15
|
||||
\BOOKMARK [2][-]{section*.16}{Actual approximations used for the complementary functional}{section*.4}% 16
|
||||
\BOOKMARK [1][-]{section*.17}{Results}{section*.2}% 17
|
||||
\BOOKMARK [2][-]{section*.18}{Computational details}{section*.17}% 18
|
||||
\BOOKMARK [2][-]{section*.19}{H10 chain}{section*.17}% 19
|
||||
\BOOKMARK [2][-]{section*.20}{Dissociation of diatomics}{section*.17}% 20
|
||||
\BOOKMARK [1][-]{section*.21}{Conclusion}{section*.2}% 21
|
||||
\BOOKMARK [1][-]{section*.22}{Size consistency of the basis-set correction}{section*.2}% 22
|
||||
\BOOKMARK [2][-]{section*.23}{Sufficient condition for size consistency}{section*.22}% 23
|
||||
\BOOKMARK [2][-]{section*.24}{Intensivity of the on-top pair density and the local range-separation function}{section*.22}% 24
|
||||
\BOOKMARK [1][-]{section*.25}{Computational cost of the basis-set correction for a CASSCF wave function}{section*.2}% 25
|
||||
\BOOKMARK [2][-]{section*.26}{Computation of the on-top pair density}{section*.25}% 26
|
||||
\BOOKMARK [2][-]{section*.27}{Computation of the local range-separation function}{section*.25}% 27
|
||||
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Reference in New Issue
Block a user