Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs; Michael Bär; Marco Häser; Hans Horn; Christoph Kölmel

doi:10.1016/0009-2614(89)85118-8

journal article Oct 01, 1989

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs Michael Bär Marco Häser Hans Horn Christoph Kölmel

Chemical Physics Letters Vol. 162 No. 3 pp. 165-169 · Elsevier BV

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References

17

[1]

Almlöf J. Comput. Chem. (1982) 10.1002/jcc.540030314

[2]

Sæbø Chem. Phys. Letters (1989) 10.1016/0009-2614(89)87442-1

[3]

Mulliken J. Chem. Phys. (1955) 10.1063/1.1740588

[4]

Ehrhardt Theoret. Chim. Acta (1985) 10.1007/bf00526774

[5]

Fletcher (1972)

[6]

Häser J. Comput. Chem. (1989) 10.1002/jcc.540100111

[7]

Bär Diplomarbeit, Fakultät für Chemie Universität Karlsruhe (1989)

[8]

Obara J. Chem. Phys. (1986) 10.1063/1.450106

[9]

(1985)

[10]

Dupuis J. Chem. Phys. (1976) 10.1063/1.432807

[11]

Horn Chem. Phys. Letters (1988) 10.1016/0009-2614(88)80039-3

[12]

Rys J. Comput. Chem. (1983) 10.1002/jcc.540040206

[13]

M. Häser, to be published

[14]

M. Dupuis, J.D. Watts, H.O. Villar and G.J.B. Hurst, IBM Corporation, Kingston, New York (1988)

[15]

Davidson (1983)

[16]

Pople Intern. J. Quantum Chem. Symp. (1979)

[17]

Ahlrichs Theoret. Chim. Acta (1974) 10.1007/bf00526621

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Details

Published: Oct 01, 1989
Vol/Issue: 162(3)
Pages: 165-169
License: View

Authors

BIOSYM/Molecular Simulations, San Diego, California 92121

Cite This Article

Reinhart Ahlrichs, Michael Bär, Marco Häser, et al. (1989). Electronic structure calculations on workstation computers: The program system turbomole. Chemical Physics Letters, 162(3), 165-169. https://doi.org/10.1016/0009-2614(89)85118-8

Electronic structure calculations on workstation computers: The program system turbomole

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