1) Theoretical Studies of CeO2 and Ce2O3 using
Screened Hybrid Density Functionals;
P. Jeffrey Hay and Richard L. Martin, Jamal Uddin, and Gustavo E. Scuseria, Journal of
Chemical Physics (in press)
Note: The basis set should be used in combination with the Stuttgart small-core relativistic pseudopotential (D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990). )
Cerium 0 S 10 1.00 Exponent= 3.8985983000D+03 Coefficients= 1.3970000000D-04 Exponent= 5.8756214000D+02 Coefficients= 7.2520000000D-04 Exponent= 5.6228957000D+01 Coefficients= 7.1078300000D-02 Exponent= 4.0163540000D+01 Coefficients= -3.7917800000D-01 Exponent= 2.8688243000D+01 Coefficients= 6.4059940000D-01 Exponent= 1.1672115000D+01 Coefficients= -9.7247020000D-01 Exponent= 3.0413330000D+00 Coefficients= 9.6978000000D-01 Exponent= 1.5677130000D+00 Coefficients= 4.2892250000D-01 Exponent= 5.9583000000D-01 Coefficients= 2.0554500000D-02 Exponent= 2.6355300000D-01 Coefficients= -2.2324000000D-03 S 10 1.00 Exponent= 3.8985983000D+03 Coefficients= -6.9000000000D-05 Exponent= 5.8756214000D+02 Coefficients= -4.0850000000D-04 Exponent= 5.6228957000D+01 Coefficients= -2.6403800000D-02 Exponent= 4.0163540000D+01 Coefficients= 1.5336130000D-01 Exponent= 2.8688243000D+01 Coefficients= -2.7909240000D-01 Exponent= 1.1672115000D+01 Coefficients= 4.9017450000D-01 Exponent= 3.0413330000D+00 Coefficients= -7.0069850000D-01 Exponent= 1.5677130000D+00 Coefficients= -5.1493310000D-01 Exponent= 5.9583000000D-01 Coefficients= 7.8569350000D-01 Exponent= 2.6355300000D-01 Coefficients= 6.3573450000D-01 S 10 1.00 Exponent= 3.8985983000D+03 Coefficients= 1.9600000000D-05 Exponent= 5.8756214000D+02 Coefficients= 1.1570000000D-04 Exponent= 5.6228957000D+01 Coefficients= 7.3799000000D-03 Exponent= 4.0163540000D+01 Coefficients= -4.2754800000D-02 Exponent= 2.8688243000D+01 Coefficients= 7.7962500000D-02 Exponent= 1.1672115000D+01 Coefficients= -1.3885850000D-01 Exponent= 3.0413330000D+00 Coefficients= 2.1118500000D-01 Exponent= 1.5677130000D+00 Coefficients= 1.6348300000D-01 Exponent= 5.9583000000D-01 Coefficients= -3.0330910000D-01 Exponent= 2.6355300000D-01 Coefficients= -4.4029860000D-01 S 1 1.00 Exponent= 1.5000000000D-01 Coefficients= 1.0000000000D+00 P 8 1.00 Exponent= 2.2814544000D+02 Coefficients= -7.7430000000D-04 Exponent= 2.8776453000D+01 Coefficients= 6.8490000000D-03 Exponent= 2.0380804000D+01 Coefficients= -1.9584540000D-01 Exponent= 1.4557717000D+01 Coefficients= 4.1690990000D-01 Exponent= 4.1370340000D+00 Coefficients= -5.3956830000D-01 Exponent= 2.1598480000D+00 Coefficients= -5.2377250000D-01 Exponent= 1.0180830000D+00 Coefficients= -1.1545380000D-01 Exponent= 5.5417000000D-01 Coefficients= 3.8796000000D-03 P 8 1.00 Exponent= 2.2814544000D+02 Coefficients= -3.1790000000D-04 Exponent= 2.8776453000D+01 Coefficients= -5.2034000000D-03 Exponent= 2.0380804000D+01 Coefficients= -5.6646800000D-02 Exponent= 1.4557717000D+01 Coefficients= 1.5715660000D-01 Exponent= 4.1370340000D+00 Coefficients= -2.9049120000D-01 Exponent= 2.1598480000D+00 Coefficients= -3.0056880000D-01 Exponent= 1.0180830000D+00 Coefficients= 8.3176000000D-02 Exponent= 5.5417000000D-01 Coefficients= 5.2410620000D-01 P 1 1.00 Exponent= 1.5000000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.6364100000D-01 Coefficients= 1.0000000000D+00 D 6 1.00 Exponent= 5.5999458000D+01 Coefficients= 4.6412000000D-03 Exponent= 1.1830023000D+01 Coefficients= -1.3250350000D-01 Exponent= 8.3587160000D+00 Coefficients= 2.3830960000D-01 Exponent= 3.9389130000D+00 Coefficients= 4.5369990000D-01 Exponent= 2.0038390000D+00 Coefficients= 3.8580690000D-01 Exponent= 1.0045770000D+00 Coefficients= 1.4439740000D-01 D 1 1.00 Exponent= 1.5000000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 4.6585300000D-01 Coefficients= 1.0000000000D+00 F 6 1.00 Exponent= 6.5496711000D+01 Coefficients= -8.4158000000D-03 Exponent= 2.4736907000D+01 Coefficients= -5.8247700000D-02 Exponent= 1.0443073000D+01 Coefficients= -1.6141870000D-01 Exponent= 4.6588320000D+00 Coefficients= -2.8572500000D-01 Exponent= 2.0913040000D+00 Coefficients= -3.4994570000D-01 Exponent= 9.1932100000D-01 Coefficients= -3.1362480000D-01 F 1 1.00 Exponent= 3.8133100000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 1.5000000000D-01 Coefficients= 1.0000000000D+00 ****