Enum LowVibTreatment¶
Defined in File chemsys.h
Enum Documentation¶
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enum class LowVibTreatment : std::uint8_t¶
Enumeration for low vibrational frequency treatment methods.
Values:
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enumerator Harmonic¶
Standard rigid rotor harmonic oscillator
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enumerator Truhlar¶
Quasi-rigid rotor harmonic oscillator (raises low frequencies)
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enumerator Grimme¶
Grimme’s interpolation between harmonic and free rotor
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enumerator Minenkov¶
Minenkov’s interpolation scheme
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enumerator HeadGordon¶
Head-Gordon’s interpolation for energy (+ optional entropy)
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enumerator Harmonic¶