Unrestricted Hartree-Fock calculations

Scheme 83 and crystallographically characterized. With 2.942(2) A the Ti-Ti distance in the molecule is fairly short, and ab initio unrestricted Hartree-Fock calculations suggested the presence of a Ti-Ti bonding interaction. 

The data set. The data requirements for a MOP AC job are highly standardized. The calculation is controlled mainly by keywords. For example, if an unrestricted Hartree—Fock calculation is to be done on an ammonium ion using the AMI method, then the keywords UHF,... 

Molecular orbitals from linear combination of atom orbitals Spin-restricted Hartree-Fock. Wave function constructed from antisymmetrized product of doubly occupied spin orbitals (UHF, spin-unrestricted Hartree-Fock calculations are used for excited states and radicals)... 

As a result of the Pauli correlation, the effective Coulomb interaction between a 2s electron of spin a, say, and a Isa electron will be different from the interaction with a IsyS electron. Therefore, the Is spin-orbitals will have slightly different spatial parts. This is considered in the so-called unrestricted Hartree—Fock calculations. 

E.s.r. data for the anion B2Hfi, and ab initio unrestricted Hartree-Fock calculations, both favour an ethane-like structure of D3d symmetry, rather than the bridged, D2h, structure, analogous to that of the parent molecule.40... 

Doped Ti02 Unrestricted Hartree-Fock Calculations. 

This is the famous Yamaguchi relation originally derived in the framework of unrestricted Hartree-Fock calculations [20], but later also widely applied in DFT calculations. In the limit of zero overlap of the magnetic orbitals, S )bs becomes equal to Smax and the following expression emerges... 

P. Botschwina, Unrestricted Hartree-Fock calculation of force constants and vibrational frequencies of the HCO molecule, Chem. Phys. Lett. 29 98 (1974). 

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