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recent_changes [2023/08/21 09:32] – [Nuclear-electronic orbital (NEO) methods] rmata | recent_changes [2023/08/21 09:32] (current) – [Nuclear-electronic orbital (NEO) methods] rmata | ||
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==== Nuclear-electronic orbital (NEO) methods ==== | ==== Nuclear-electronic orbital (NEO) methods ==== | ||
- | The multicomponent restricted NEO Hartree-Fock method has been implemented in Molpro. This allows for the quantum mechanical treatment of a selected number of protons concurrent with the electronic SCF. For more information, | + | The multicomponent restricted NEO Hartree-Fock method has been implemented in Molpro. This allows for the quantum mechanical treatment of a selected number of protons concurrent with the electronic SCF. For more information, |
==== Basis set extrapolation based on a DFT model ==== | ==== Basis set extrapolation based on a DFT model ==== |