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About Alexandre Faure Et Al - GTOBAS: Fitting Continuum Functions With Gaussian-Type Orbitals
GTOBAS is a program that fits Gaussian-type orbitals (GTOs) to represent continuum functions like Bessel and Coulomb functions over a finite range. It optimizes the exponents of the GTOs using the method of Nestmann and Peyerimhoff. NUMCBAS is a module that provides the numerical Bessel and Coulomb functions required as input for GTOBAS. GTOBAS is useful for electron-molecule scattering calculations involving polyatomic targets where it can represent the continuum using GTO basis sets.
Detailed Information
| Author: | ['Wippetsxz'] |
|---|---|
| Publication Year: | 2012 |
| Pages: | 18 |
| Language: | English |
| Format: | |
| Price: | FREE |
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