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Hay, P. Jeffrey (1977) Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms. The Journal of Chemical Physics, 66 (10) 4377-4384 doi:10.1063/1.433731

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Reference TypeJournal (article/letter/editorial)
TitleGaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms
JournalThe Journal of Chemical Physics
AuthorsHay, P. JeffreyAuthor
Year1977 (May 15)Volume66
Issue10
PublisherAIP Publishing
DOIdoi:10.1063/1.433731Search in ResearchGate
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Mindat Ref. ID2108287Long-form Identifiermindat:1:5:2108287:2
GUID0
Full ReferenceHay, P. Jeffrey (1977) Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms. The Journal of Chemical Physics, 66 (10) 4377-4384 doi:10.1063/1.433731
Plain TextHay, P. Jeffrey (1977) Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms. The Journal of Chemical Physics, 66 (10) 4377-4384 doi:10.1063/1.433731
In(1977, May) The Journal of Chemical Physics Vol. 66 (10) AIP Publishing

See Also

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Dunning, Thom H. (1977) Gaussian basis sets for the atoms gallium through krypton. The Journal of Chemical Physics, 66 (3) 1382-1383 doi:10.1063/1.434039
Hay, P. Jeffrey, Wadt, Willard R. (1985) Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. The Journal of Chemical Physics, 82 (1) 270-283 doi:10.1063/1.448799
Dunning, Thom H. (1970) Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First‐Row Atoms. The Journal of Chemical Physics, 53 (7) 2823-2833 doi:10.1063/1.1674408
Dunning, Thom. H. (1971) Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms. The Journal of Chemical Physics, 55 (2) 716-723 doi:10.1063/1.1676139
McLean, A. D., Chandler, G. S. (1980) Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18. The Journal of Chemical Physics, 72 (10) 5639-5648 doi:10.1063/1.438980
Dunning, Thom H. (1989) Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. The Journal of Chemical Physics, 90 (2). 1007-1023 doi:10.1063/1.456153
Woon, David E., Dunning, Thom H. (1993) Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon. The Journal of Chemical Physics, 98 (2). 1358-1371 doi:10.1063/1.464303
Basch, Harold, Hornback, C. J., Moskowitz, J. W. (1969) Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms. The Journal of Chemical Physics, 51 (4) 1311-1318 doi:10.1063/1.1672175
Dunning, Thom. H. (1971) Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen. The Journal of Chemical Physics, 55 (8) 3958-3966 doi:10.1063/1.1676685
Woon, David E., Dunning, Thom H. (1995) Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon. The Journal of Chemical Physics, 103 (11). 4572-4585 doi:10.1063/1.470645
Rappoport, Dmitrij, Furche, Filipp (2010) Property-optimized Gaussian basis sets for molecular response calculations. The Journal of Chemical Physics, 133 (13). 134105pp. doi:10.1063/1.3484283
 
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