Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Physical Chemistry Chemical Physics - Tập 7 Số 18 - Trang 3297 - 2005
Florian Weigend1, Reinhart Ahlrichs2
1Forschungszentrum Karlsruhe GmbH, Institut für Nanotechnologie, Postfach 3640,Karlsruhe,Germany
2Universität Karlsruhe, Lehrstuhl für Theoretische Chemie, Institut für Physikalische Chemie, Postfach,Karlsruhe,Germany

Tóm tắt

Từ khóa


Tài liệu tham khảo

Weigend, 2003, J. Chem. Phys., 119, 12753, 10.1063/1.1627293

Leininger, 1996, Chem. Phys. Lett., 255, 274, 10.1016/0009-2614(96)00382-X

Kaupp, 1991, J. Chem. Phys., 94, 1360, 10.1063/1.459993

Andrae, 1990, Theor. Chim. Acta, 77, 123, 10.1007/BF01114537

Bergner, 1993, Mol. Phys., 80, 1431, 10.1080/00268979300103121

Kuechle, 1991, Mol. Phys., 74, 1245, 10.1080/00268979100102941

Dolg, 1989, Theor. Chim. Acta, 75, 173, 10.1007/BF00528565

Eichkorn, 1997, Theor. Chem. Acc., 97, 119, 10.1007/s002140050244

Weigend, 1998, Chem. Phys. Lett., 294, 143, 10.1016/S0009-2614(98)00862-8

Yang, 2005, Theor. Chem. Acc., 113, 212, 10.1007/s00214-005-0629-0

Peterson, 2003, J. Chem. Phys., 119, 11099, 10.1063/1.1622923

Peterson, 2003, J. Chem. Phys., 119, 11113, 10.1063/1.1622924

Metz, 2000, J. Chem. Phys., 113, 2563, 10.1063/1.1305880

Schäfer, 1992, J. Chem. Phys., 97, 2571, 10.1063/1.463096

Schäfer, 1994, J. Chem. Phys., 100, 5829, 10.1063/1.467146

Blaudeau, 2000, Int. J. Quantum Chem., 77, 516, 10.1002/(SICI)1097-461X(2000)77:2<516::AID-QUA2>3.0.CO;2-U

Becke, 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Perdew, 1986, Phys. Rev. B, 33, 8822, 10.1103/PhysRevB.33.8822

Treutler, 1995, J. Chem. Phys., 102, 346, 10.1063/1.469408

Haase, 1993, J. Comput. Chem., 14, 907, 10.1002/jcc.540140805

Dunning Jr., 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153

Dunning, 2001, J. Chem. Phys., 114, 9244, 10.1063/1.1367373

Wilson, 1999, J. Chem. Phys., 110, 7667, 10.1063/1.478678