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The Variational Treatment of Linear
The LCAOSCF Method for an Open Shell
Application of the LCAOMOSCF Open
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absolute minimum activation energy antibonding associated with spin atomic orbitals atoms at infinity binding energy coef coefficients are determined complex complex conjugate configuration interaction cubic equation culation described by Roothaan E(with respect effective nuclear charge equa equals zero ergy experimental value ficients function of Rab H-j molecule H2 with H helium atom helium molecule ion Hirschfelder indicates summation Interaction of H2 internuclear distance iterative procedure kcal lagrangian multipliers LCAO-MO-SCF linear combination matrix of coefficients minimum total energy MO approximation MO calculations MO-plus-CI MO-Plus-Configuration-Interaction MO's Molecular Orbital MSO's obtain a minimum Open Shell Ground Open Shell Molecular open shell systems orthonormality conditions P3ql Gp3q2 Gp3 R(au Rafc Ransil respect to three restriction Roothaan method sets of coefficients Simple Open Shell simple variational single determinant symmetry Table tion total electronic energy total wave function Unitary transformations UNIVERSITY OF AMERICA uration Vanderslice Variational Treatment Walsh and Matsen Wehner yields