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Filatov, Michael, Shaik, Sason (1999) Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states. The Journal of Chemical Physics, 110 (1). 116-125 doi:10.1063/1.477941

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Reference TypeJournal (article/letter/editorial)
TitleApplication of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states
JournalThe Journal of Chemical Physics
AuthorsFilatov, MichaelAuthor
Shaik, SasonAuthor
Year1999 (January)Volume110
Issue1
PublisherAIP Publishing
DOIdoi:10.1063/1.477941Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID2242829Long-form Identifiermindat:1:5:2242829:3
GUID0
Full ReferenceFilatov, Michael, Shaik, Sason (1999) Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states. The Journal of Chemical Physics, 110 (1). 116-125 doi:10.1063/1.477941
Plain TextFilatov, Michael, Shaik, Sason (1999) Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states. The Journal of Chemical Physics, 110 (1). 116-125 doi:10.1063/1.477941
In(1999, January) The Journal of Chemical Physics Vol. 110 (1) AIP Publishing

See Also

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Filatov, Michael, Shaik, Sason (1999) A spin-restricted ensemble-referenced Kohn–Sham method and its application to diradicaloid situations. Chemical Physics Letters, 304. 429-437 doi:10.1016/s0009-2614(99)00336-x
Filatov, Michael, Shaik, Sason (2000) Diradicaloids:  Description by the Spin-Restricted, Ensemble-Referenced Kohn−Sham Density Functional Method. The Journal of Physical Chemistry A, 104 (28). 6628-6636 doi:10.1021/jp0002289
Filatov, Michael, Shaik, Sason (1998) Spin-restricted density functional approach to the open-shell problem. Chemical Physics Letters, 288. 689-697 doi:10.1016/s0009-2614(98)00364-9
Filatov, Michael, Shaik, Sason (2000) Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn–Sham (REKS) method. Chemical Physics Letters, 332. 409-419 doi:10.1016/s0009-2614(00)01257-4
Billeter, Salomon R., Egli, Daniel (2006) Calculation of nonadiabatic couplings with restricted open-shell Kohn-Sham density-functional theory. The Journal of Chemical Physics, 125 (22). 224103pp. doi:10.1063/1.2360261
Frank, Irmgard, Damianos, Konstantina (2007) Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation. The Journal of Chemical Physics, 126 (12). 125105pp. doi:10.1063/1.2711188
Nonnenberg, Christel, Bräuchle, Christoph, Frank, Irmgard (2005) Restricted open-shell Kohn–Sham theory for π–π* transitions. III. Dynamics of aggregates. The Journal of Chemical Physics, 122 (1). 14311pp. doi:10.1063/1.1829053
Kazaryan, Andranik, Heuver, Jeroen, Filatov, Michael (2008) Excitation Energies from Spin-Restricted Ensemble-Referenced Kohn−Sham Method: A State-Average Approach†. The Journal of Physical Chemistry A, 112 (50). 12980-12988 doi:10.1021/jp8033837
Langer, Holger, Doltsinis, Nikos L. (2003) Excited state tautomerism of the DNA base guanine: A restricted open-shell Kohn–Sham study. The Journal of Chemical Physics, 118 (12). 5400-5407 doi:10.1063/1.1555121
Gritsenko, O. V., Baerends, E. J. (2004) The spin-unrestricted molecular Kohn–Sham solution and the analogue of Koopmans’s theorem for open-shell molecules. The Journal of Chemical Physics, 120 (18). 8364-8372 doi:10.1063/1.1698561
Nonnenberg, Christel, Grimm, Stephan, Frank, Irmgard (2003) Restricted open-shell Kohn–Sham theory for π–π* transitions. II. Simulation of photochemical reactions. The Journal of Chemical Physics, 119 (22). 11585-11590 doi:10.1063/1.1623743
 
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