Electric field integrals for Slater-type orbitals
J. Fernández Rico,
R. López,
G. Ramírez,
I. Ema,
J. Fernández Rico
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorCorresponding Author
R. López
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, SpainSearch for more papers by this authorG. Ramírez
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorI. Ema
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorJ. Fernández Rico,
R. López,
G. Ramírez,
I. Ema,
J. Fernández Rico
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorCorresponding Author
R. López
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, SpainSearch for more papers by this authorG. Ramírez
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorI. Ema
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, Universidad Autónoma de Madrid, 28049 Madrid, Spain
Search for more papers by this authorAbstract
General algorithms for electric field integrals with Slater-type orbitals (STO) are reported, and the efficiency of the computational procedure based in these algorithms is analyzed. An accuracy of nine decimal places, at least, is estimated for the molecular electric field computed on any point. Timing was examined for calculations with STO basis sets ranging from 30 to 300 basis functions. Computational cost was moderate, even for the largest basis set. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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