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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 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 Rafc function of z0 Griffing H3 molecule He2+ helium atom helium molecule ion Hirschfelder indicates summation internuclear distance iterative procedure Jp2ql Jp2q2 kcal lagrangian multipliers linear combination M0 calculations matrix of coefficients minimum total energy MO-plus-CI molecular orbitals obtain a minimum Open Shell Ground open shell systems orthonormal molecular spin orthonormality conditions R(au Ransil restriction Results This calculation Roothaan method sets of coefficients Simple MO Treatment Simple Open Shell simple variational single determinant Symmetrical H3 symmetry Table three H atoms tion total electronic energy total wave function Unitary transformations University of America uration value of Rab Vanderslice Variational Treatment Wehner yields z0 and z+