UHF meaning in Academic & Science ?

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What is Unrestricted Hartree–Fock mean?

Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal. While restricted Hartree–Fock theory uses a single molecular orbital twice, one multiplied by the α spin function and the other multiplied by the β spin function in the Slater determinant, unrestricted Hartree–Fock theory uses different molecular orbitals for the α and β electrons. This has been called a different orbitals for different spins (DODS) method. The result is a pair of coupled Roothaan equations, known as the Pople–Nesbet–Berthier equations.

F α C α = S C α ϵ α {\displaystyle \mathbf {F} ^{\alpha }\ \mathbf {C} ^{\alpha }\ =\mathbf {S} \mathbf {C} ^{\alpha }\ \mathbf {\epsilon } ^{\alpha }\ } F β C β = S C β ϵ β {\displaystyle \mathbf {F} ^{\beta }\ \mathbf {C} ^{\beta }\ =\mathbf {S} \mathbf {C} ^{\beta }\ \mathbf {\epsilon } ^{\beta }\ }

Where F α {\displaystyle \mathbf {F} ^{\alpha }\ } and F β reference

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Posted on 10 Nov 2024, this text provides information on Miscellaneous in Academic & Science related to Academic & Science. Please note that while accuracy is prioritized, the data presented might not be entirely correct or up-to-date. This information is offered for general knowledge and informational purposes only, and should not be considered as a substitute for professional advice.

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Miscellaneous in Academic & Science
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Miscellaneous in Academic & Science


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