Unrestricted Hartree Fock
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High Quality Content by WIKIPEDIA articles! 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, once multiplied by the spin function and once multiplied by the spin function in the Slater determinant, unrestricted Hartree Fock theory uses different molecular orbitals for the and 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 equations…mehr

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High Quality Content by WIKIPEDIA articles! 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, once multiplied by the spin function and once multiplied by the spin function in the Slater determinant, unrestricted Hartree Fock theory uses different molecular orbitals for the and 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 equations