XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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A new molecular orbital theory in affine space
Jun Yasui
Frontier Research Center, Canon Inc.
30-2, Shimomaruko 3-chome, Ohta-ku, Tokyo 146-8501, Japan
A new method of molecular orbital calculation that includes molecular structures and orbital exponents of basis set functions not as parameters but as variables has been developed [1]. This method uses STO molecular integrals expressed in polynomials with respect to the new variables. The Hartree-Fock-Roothaan equation is modified with additional conditions such as the cusp condition, the virial condition, and other conditions that should be satisfied for the Schrödinger equation. The new molecular equation is a simultaneous polynomial equation in affine space having equivalent variables such as molecular structures, molecular orbital coefficients, and orbital exponents of STO. The present method has a possibility to change the way of research in molecular science, for example, we may be able to obtain symbolic functional expressions of the electronic states with respect to the molecular structures and the orbital exponents of basis set functions.

Reference
[1] J.Yasui, to be published in Progress in Theoretical Chemistry and Physics as a selected paper in Internatinal Conference on DV-Xα Method Aug. 2010 in Kerea, Springer this summer.


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