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van Wüllen, Christoph (1994) An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70. Chemical Physics Letters, 219. 8-14 doi:10.1016/0009-2614(94)00062-x

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Reference TypeJournal (article/letter/editorial)
TitleAn implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70
JournalChemical Physics Letters
Authorsvan Wüllen, ChristophAuthor
Year1994 (March)Volume219
PublisherElsevier BV
DOIdoi:10.1016/0009-2614(94)00062-xSearch in ResearchGate
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Mindat Ref. ID5890706Long-form Identifiermindat:1:5:5890706:3
GUID0
Full Referencevan Wüllen, Christoph (1994) An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70. Chemical Physics Letters, 219. 8-14 doi:10.1016/0009-2614(94)00062-x
Plain Textvan Wüllen, Christoph (1994) An implementation of a Kohn—Sham density functional program using a Gaussian-type basis set. Application to the equilibrium geometry of C60 and C70. Chemical Physics Letters, 219. 8-14 doi:10.1016/0009-2614(94)00062-x
In(n.d.) Chemical Physics Letters Vol. 219. Elsevier BV

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Pople, John A., Gill, Peter M.W., Johnson, Benny G. (1992) Kohn—Sham density-functional theory within a finite basis set. Chemical Physics Letters, 199. 557-560 doi:10.1016/0009-2614(92)85009-y
van Wüllen, Christoph (1995) A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. The Journal of Chemical Physics, 103 (9). 3589-3599 doi:10.1063/1.470242
van Wüllen, Christoph (1996) A relativistic Kohn–Sham density functional procedure by means of direct perturbation theory. II. Application to the molecular structure and bond dissociation energies of transition metal carbonyls and related complexes. The Journal of Chemical Physics, 105 (13). 5485-5493 doi:10.1063/1.472389
Spanel, Patrik, Smith, David (1994) A study of electron attachment to C70 using the FALP technique. Chemical Physics Letters, 229. 262-266 doi:10.1016/0009-2614(94)01051-x
Csonka, Gábor I., Réffy, József (1994) Density functional study of the equilibrium geometry and Si-O-Si potential energy curve of disiloxane. Chemical Physics Letters, 229. 191-197 doi:10.1016/0009-2614(94)01029-3
Rogemond, François, Chermette, Henry, Salahub, Dennis R. (1994) Analysis and assignment of the optical absorption transitions in CuCl2 with Gaussian density functional calculations. Chemical Physics Letters, 219. 228-236 doi:10.1016/0009-2614(94)87050-0
(1994) Interpretation of STM images: C60 on the gold(110) surface. Chemical Physics Letters, 219. 502pp. doi:10.1016/0009-2614(94)00132-4
Vydrov, Oleg A., Wu, Qin, Van Voorhis, Troy (2008) Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. The Journal of Chemical Physics, 129 (1). 14106pp. doi:10.1063/1.2948400
Termath, Volker, Handy, Nicholas C. (1994) A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid. Chemical Physics Letters, 230. 17-24 doi:10.1016/0009-2614(94)01160-5
Martin, Jan M.L., Taylor, Peter R. (1994) Basis set convergence for geometry and harmonic frequencies. Are h functions enough?. Chemical Physics Letters, 225. 473-479 doi:10.1016/0009-2614(94)87114-0
Adamo, Carlo, Lelj, Francesco (1994) Equilibrium solvent effect in the framework of density functional theory. Application to the study of the thermodynamics of some organic and inorganic tautomeric equilibria. Chemical Physics Letters, 223. 54-60 doi:10.1016/0009-2614(94)00409-9
 
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