Computation of molecular wave functions in terms of localised molecular orbitals
A preliminary investigation of a new Localised Molecular Orbital (LMO) method is presented and applied to the molecules HCN, CO, N2, H2O, NH3 and CH4. The LMOs are called Perfectly Localised Molecular Orbitals (PLMOs) and are obtained in the one-determinant Hartree-Fock Molecular Orbital-Linear Comb...
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Royal Holloway, University of London
1982
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.704500 |