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the claim

Natural orbitals from unrestricted Hartree-Fock calculations serve as valid starting bases for CASSCF radical calculations.

the verdict
SUPPORTED
the evidence backs this
Recorded sources
3 sources for · 0 against

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Is it true that natural orbitals from unrestricted Hartree-Fock calculations serve as valid starting bases for CASSCF radical calculations?

Yes. Unrestricted Hartree-Fock natural orbitals serve as valid and efficient starting bases for complete active space self-consistent field (CASSCF) calculations, as supported by established methods like UNO-CAS.

Verdict: SUPPORTED · 3 sources for, 0 against · Last checked

The analysis

The claim is specific and empirical, evaluating whether UHF natural orbitals are valid starting bases for CASSCF radical calculations. Papers [0], [1], and [2] provide strong support for this approach, demonstrating its efficiency, accuracy, and widespread use as a reliable active space selection method.

Evidence for · 3
The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self-consistent-field (CAS–SCF) method
1989
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Bofill, J. M. & Pulay, P. (1989). The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self-consistent-field (CAS–SCF) method. doi.org. https://doi.org/10.1063/1.455822

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More for · 2
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
2019
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Bao, J. J. & Truhlar, D. (2019). Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.. doi.org. https://doi.org/10.1021/acs.jctc.9b00535

Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.
2020
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Z, T. & P, P. (2020). Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.. doi.org. https://doi.org/10.1021/acs.jctc.0c00123

Receipt History
first checked04 Aug 2026
judged → SUPPORTED · 9004 Aug 2026
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