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Volumn 111, Issue 44, 2007, Pages 11198-11204

Polarization consistent basis sets. 4: The elements He, Li, Be, B, Ne, Na, Mg, Al, and Ar

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; DENSITY FUNCTIONAL THEORY; POLARIZATION; SET THEORY;

EID: 36348962357     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp068677h     Document Type: Article
Times cited : (104)

References (35)
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    • Dalton, a molecular electronic structure program, experimental version, written by Helgaker, T, Jensen, H. J. Aa, Jørgensen, P, Olsen, J, Ruud, K, Ågren, H, Auer, A. A, Bak, K. L, Bakken, V, Christiansen, O, Coriani, S, Dahle, P, Dalskov, E. K, Enevoldsen, T, Fernandez, B, Hättig, C, Hald, K, Halkier, A, Heiberg, H, Hettema, H, Jonsson, D, Kirpekar, S, Kobayashi, R, Koch, H, Mikkelsen, K.V, Norman, P, Packer, M. J, Pedersen, T. B, Ruden, T. A, Sanchez, A, Saue, T, Sauer, S. P. A, Schimmelpfennig, B, Sylvester-Hvid, K. O, Taylor, P. R, Vahtras, O
    • Dalton, a molecular electronic structure program, experimental version, written by Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Hättig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K.V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sylvester-Hvid, K. O.; Taylor, P. R.; Vahtras, O.
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    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople. J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 18
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    • The basis sets are provided as supplementary material and will be been made available at the EMSL basis set exchange
    • The basis sets are provided as supplementary material and will be been made available at the EMSL basis set exchange (http://gnode2.pnl.gov/bse/portal) .
  • 29
    • 0035366784 scopus 로고    scopus 로고
    • The basis sets for Na and Mg are unpublished and have been obtained from the EMSL basis set exchange (http://gnode2.pnl.gov/bse/portal). For the elements Al-Ar, the versions with one additional tight d function have been used, Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244.
    • The basis sets for Na and Mg are unpublished and have been obtained from the EMSL basis set exchange (http://gnode2.pnl.gov/bse/portal). For the elements Al-Ar, the versions with one additional tight d function have been used, Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. J. Chem. Phys. 2001, 114, 9244.


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