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Grimme, Stefan, Waletzke, Mirko (1999) A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods. The Journal of Chemical Physics, 111 (13). 5645-5655 doi:10.1063/1.479866

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Reference TypeJournal (article/letter/editorial)
TitleA combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
JournalThe Journal of Chemical Physics
AuthorsGrimme, StefanAuthor
Waletzke, MirkoAuthor
Year1999 (October)Volume111
Issue13
PublisherAIP Publishing
DOIdoi:10.1063/1.479866Search in ResearchGate
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Mindat Ref. ID2247672Long-form Identifiermindat:1:5:2247672:2
GUID0
Full ReferenceGrimme, Stefan, Waletzke, Mirko (1999) A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods. The Journal of Chemical Physics, 111 (13). 5645-5655 doi:10.1063/1.479866
Plain TextGrimme, Stefan, Waletzke, Mirko (1999) A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods. The Journal of Chemical Physics, 111 (13). 5645-5655 doi:10.1063/1.479866
In(1999, October) The Journal of Chemical Physics Vol. 111 (13) AIP Publishing

See Also

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Grimme, Stefan, Waletzke, Mirko (2000) Multi-reference Møller–Plesset theory: computational strategies for large molecules. Physical Chemistry Chemical Physics, 2 (10). 2075-2081 doi:10.1039/b000177p
Kleinschmidt, Martin, Marian, Christel M., Waletzke, Mirko, Grimme, Stefan (2009) Parallel multireference configuration interaction calculations on mini-β-carotenes and β-carotene. The Journal of Chemical Physics, 130 (4). 44708pp. doi:10.1063/1.3062842
Grimme, Stefan, Parac, Maja, Waletzke, Mirko (2001) On the importance of third- and fourth-order corrections in multi-reference Møller–Plesset theory. Chemical Physics Letters, 334. 99-106 doi:10.1016/s0009-2614(00)01408-1
Kovalenko, Andriy, Hirata, Fumio (1999) Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model. The Journal of Chemical Physics, 110 (20). 10095-10112 doi:10.1063/1.478883
Verma, Prakash, Bartlett, Rodney J. (2012) Increasing the applicability of density functional theory. III. Do consistent Kohn-Sham density functional methods exist?. The Journal of Chemical Physics, 137 (13). 134102pp. doi:10.1063/1.4755818
Grimme, Stefan (2006) Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn–Sham Density Functional Theory. Angewandte Chemie International Edition, 45 (27). 4460-4464 doi:10.1002/anie.200600448
Verma, Pragya, Truhlar, Donald G. (2017) Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?. Physical Chemistry Chemical Physics, 19 (20). 12898-12912 doi:10.1039/c7cp01576c
Yu, Haoyu S., Li, Shaohong L., Truhlar, Donald G. (2016) Perspective: Kohn-Sham density functional theory descending a staircase. The Journal of Chemical Physics, 145 (13). 130901pp. doi:10.1063/1.4963168
Zhou, Yongxi, Ernzerhof, Matthias (2012) Open-system Kohn-Sham density functional theory. The Journal of Chemical Physics, 136 (9). 94105pp. doi:10.1063/1.3687922
Goddard, John D., Orlova, Galina (1999) Density functional theory with fractionally occupied frontier orbitals and the instabilities of the Kohn–Sham solutions for defining diradical transition states: Ring-opening reactions. The Journal of Chemical Physics, 111 (17). 7705-7712 doi:10.1063/1.480108
Seth, Michael, Ziegler, Tom (2006) Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms. The Journal of Chemical Physics, 124 (14). 144105pp. doi:10.1063/1.2187004
 
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