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György G. Ferenczy Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation Journal of Computational Chemistry 34

Version of Record online: 3 JAN 2013 | DOI: 10.1002/jcc.23209

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A method is proposed to calculate the wave-function in mixed quantum mechanics/molecular mechanics (QM/MM) approaches where the covalently bound subsystems are connected by localized frozen orbitals. The method calculates nonorthogonal orbitals in a self-consistent field procedure. Wave-function deformation near the subsystem boundary is studied. The application of a QM/QM system with localized orbitals in the outer layer is proposed. Properties calculated by mixed methods with a small central quantum subsystem well reproduce standard QM results.

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