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For example, O_gga_8au_100Ry_2s2p1d.orb And, does Ry mean Rydberg here? If so, what energy is it used to describe? Thanks a lot! |
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Answered by
xyh01
May 30, 2023
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Ry is used to describe cutoff energy (Ecut) and au is the unit of cutoff radius (Rcut). Got this from SG15-Version1p0_AllOrbitals-Version2p0/8_O_DZP/info. |
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xyh01
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Ry is used to describe cutoff energy (Ecut) and au is the unit of cutoff radius (Rcut).
Got this from SG15-Version1p0_AllOrbitals-Version2p0/8_O_DZP/info.