Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer |
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| Institution: | 1. National Research Tomsk Polytechnic University, Tomsk, 634050, Russia;2. Physical Chemistry, ETH-Zurich, Zurich, CH-8093, Switzerland;3. Physikalisch–Chemisches Institut, Justus–Liebig–Universität Giessen, Giessen, D–35390, Germany;4. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Braunschweig, D - 38106, Germany |
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| Abstract: | A reduced variational space method is presented for analyzing hydrogen bonding interactions in terms of Coulomb and exchange, polarizability, and charge-transfer components. The method relies on the use of SCF optimized monomer orbitais in dimer calculations in which the wavefunction of one monomer is held frozen while the other is optimized with a basis set including selected subsets of the unoccupied monomer orbitals. Freezing the monomer wavefunctions allows the polarizability and charge-transfer interactions to be ascribed to specific monomers. Applications are presented for the interaction energy and dipole moment of the water dimer. |
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