Relativistic self-consistent-field methods for molecules. I. Dirac–Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac–Fock self-consistent-field method for closed-shell linear molecules

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Abstract
A general Dirac–Fock multiconfiguration self‐consistent‐field (MC SCF) formalism for molecules is presented and the matrix form of the Dirac–Fock MC SCF equations is given for use in the basis set expansion method. As a special case of the general theory, a single‐determinant Dirac–Fock SCF theory is derived for closed‐shell linear molecules and the expressions are given for the matrix elements, which turn out to be real with a proper choice of phase factor for the basis spinors. The results are presented for H2 and LiH using the Slater‐type basis functions and a general discussion of the method and the results is also given.

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