GTOBAS: fitting continuum functions with Gaussian-type orbitals
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چکیده
GTOBAS is a program for fitting Gaussian-type orbitals (GTOs) to Bessel and Coulomb functions over a finite range. The exponents of the GTOs are optimized using the method of Nestmann and Peyerimhoff [J. Phys. B 23 (1990) L773]. The appended module NUMCBAS provides the numerical Bessel and Coulomb functions required as input for the program. The use of GTO continuum basis sets is particularly important in electron–molecule scattering calculations when polyatomic targets are involved. Sample results for such calculations are also discussed. 2002 Elsevier Science B.V. All rights reserved. PACS: 02.60.Ed; 34.80.-i; 52.20.Fs
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تاریخ انتشار 2001