Hermitian form of the secular equation in the complex molecular orbitals method
1977
It is shown that the G matrix in the complex molecular orbitals method secular equation may be transformed into a Hermitian secular equation of the closed-shell method taking the final form ..sigma../sub ..nu../(G tilde/sub ..mu nu../ - (E - h/sub s/) delta/sub ..mu nu../))u*/sub ..nu gamma../ = epsilon/sub ..gamma../u*/sub ..mu gamma../, ..gamma.. < or - n. This Hermitian does not influence the occupied complex molecular obitals and their energies. Although the virtual orbitals are probably affected, they are not determined by the secular equation. 2 references. (JFP)
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