Method, General Hartree-Fock GHF

We have derived the general Hartree-Fock method (GHF, p. 407) providing completely free variations for the spinorbitals taken from Eq. (8.1). As a result, the Fock equation [Eq. (8.27)] was derived. 

The Fock equation for optimal spinorbitals (General Hartree-Fock method - GHF)... 

Even if some interesting applications of the GHF-method had been found in solid-state theory [23,24], the applications to molecular systems were comparativlely few [40]. One major application to molecular systems had been worked out by Fukutome [40], and it was a study of the properties of the polyacetylene by means of the Pariser-Parr-Pople (PPP) approximation. It seemed hence desirable to make a molecular study based on ab-inttU) calculations to verify that one would get similar results and to get some experience in handling general Hartree-Fock orbitals of a complex nature, and for this purpose we started with some simple applications to atoms and to the BH molecule. 

In this paper we have studied the original Hartree-Fock method - here referred as the GHF-scheme - for some simple atomic and molecular systems using general spin-orbitals (1.7) of a complex character, and we have found that there exist GHF-solutions of TSDW type which give lower energies than the RHF- and UHF-schemes, but also that quite a few SCF solutions of different type may exist simultaneously. The purpose of the... 

The Fock Equation in the General Hartree-Fock (GHF) Method ... 

GHF General Hartree-Fock A Hartree-Fock method with spinorbitals of the most... 

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