COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS
2002 ◽
Vol 01
(01)
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pp. 17-24
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Keyword(s):
A unified treatment of multicenter nuclear-attraction integrals with integer n and noninteger n* Slater-type orbitals (ISTOs and NISTOs) is described. Using different sets of series expansion formulas for NISTOs and their two-center distributions in terms of ISTOs at a displaced center obtained by one of the authors, the three-center nuclear-attraction integrals over NISTOs are expressed through the products of overlap and two-center nuclear-attraction integrals. The two-center overlap and nuclear-attraction integrals are calculated by the use of well-known auxiliary functions Aσ and Bk. Accuracy of the computer results is quite high for quantum numbers, screening constants, and location of orbitals.
2017 ◽
Vol 16
(02)
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pp. 1750017
Keyword(s):
2002 ◽
Vol 91
(1)
◽
pp. 62-64
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2009 ◽
Vol 08
(01)
◽
pp. 47-56
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Keyword(s):
2012 ◽
Vol 218
(15)
◽
pp. 7893-7897
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2002 ◽
Vol 87
(1)
◽
pp. 15-22
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2003 ◽
Vol 39
(6)
◽
pp. 701-704
◽
2009 ◽
Vol 47
(1)
◽
pp. 345-353
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2005 ◽
Vol 16
(06)
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pp. 837-842
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