Hartree-Fock-Roothaan crystal-orbital formalism

Hartree-Fock-Roothaan Crystal-Orbital Formalism 

Until now we have not specified matrices H(q) in equation (1.18). To do this we write the Hamiltonian of the whole polymer (in atomic units) as 

the operator is given by expression (1.36) and the Coulomb and exchange operators 7(p, h) and. (p, h) are defined, respectively, as 

It was seen above that if we take into account the translational symmetry of the system and introduce the Bom-von Karman periodic boundary conditions, our matrix equations (1.3) reduce to relationship (1.17). In the Hartree-Fock-Roothaan case the elements of the Fock matrices F(q) occurring in the expression 

The charge-bond-order matrix of a three-dimensional polymer can be introduced in the form 

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Hartree-Fock-Roothaan Crystal-Orbital Formalism... 

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See also in sourсe #XX -- [ ]

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