Derivative selfhyphen;consistent field theory within the local space approximation. I. Polymatrix formulation

摘要

The SCF density matrix equations of the local space approximation are differentiated analytically. This is done through a polymatrix treatment which provides immediate generalization from ordinary Hartreendash;Fock to openhyphen;shell and MCSCF wave functions. Expressions are obtained in a form that is easily extended to arbitrary order.