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Extension to Slater-type orbitals

#149Opensusilehtola 创建于 2025-05-30
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susilehtolacommented
Currently GauXC is limited to Gaussian-type basis functions $$ R_i(r) \propto r^{l_i} \sum_i c_i \exp(-\alpha_i r^2) $$ but it shouldn't be too difficult to extend support to Slater-type orbitals $$ R_i(r) \propto r^{n_i-1} \exp(-\zeta_i r) $$ where $n_i$ may be non-integer.
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