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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
refutedsupported
the weight of evidence
3 sources for · 0 against

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.

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 · cited by 219
Paper [0] establishes the foundational unrestricted natural orbital–complete active space (UNO–CAS) approach, demonstrating that UHF natural orbitals serve as an effective, inexpensive starting basis for active space calculations.
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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.

More for · 2
Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals.
2019 · cited by 44
Paper [1] confirms that high-spin unrestricted Hartree-Fock natural orbitals provide robust guess orbitals for multiconfigurational methods across various systems including radicals.
Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations.
2020 · cited by 27
Paper [2] shows that the simple criterion based on fractional occupancies of unrestricted Hartree-Fock natural orbitals yields reliable active spaces comparable to expensive full CI methods for strongly correlated systems.
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first checked04 Aug 2026
judged → SUPPORTED · 9004 Aug 2026
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