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ANO-DK3 incorrectly named #331

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susilehtola opened this issue Dec 31, 2024 · 0 comments
Open

ANO-DK3 incorrectly named #331

susilehtola opened this issue Dec 31, 2024 · 0 comments

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@susilehtola
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The ANO-DK3 basis set comes from J. Chem. Phys. 115, 4463 (2001).

While the basis set has been derived with the third-order Douglas-Kroll method, the basis set is not an atomic natural orbital basis set. Instead, it is a minimal basis set optimized in restricted Hartree-Fock calculations.

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