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OverviewHigh Quality Content by WIKIPEDIA articles! Restricted open-shell Hartree-Fock (ROHF) is a variant of Hartree-Fock theory for open shell molecules. It uses doubly occupied molecular orbitals as far as possible and then singly occupied orbitals for the unpaired electrons. This is the simple picture for open shell molecules but it is difficult to implement. Where F is the so-called Fock matrix, C is a matrix of coefficients, S is the overlap matrix of the basis functions, and is the (diagonal, by convention) matrix of orbital energies. Unlike restricted Hartree-Fock theory for closed shell molecules, the form of the Fock matrix is not unique. Different so-called canonicalisations can be used leading to different orbitals and different orbital energies, but the same total wavefunction, total energy, and other observables. Developing post-Hartree-Fock methods based on a ROHF wave function is inherently more difficult than using a UHF wave function, due to the lack of a unique set of molecular orbitals. Full Product DetailsAuthor: Lambert M. Surhone , Miriam T. Timpledon , Susan F. MarsekenPublisher: VDM Publishing House Imprint: VDM Publishing House Dimensions: Width: 22.90cm , Height: 0.40cm , Length: 15.20cm Weight: 0.125kg ISBN: 9786131064890ISBN 10: 613106489 Pages: 76 Publication Date: 28 July 2010 Audience: General/trade , General Format: Paperback Publisher's Status: Active Availability: In Print This item will be ordered in for you from one of our suppliers. Upon receipt, we will promptly dispatch it out to you. For in store availability, please contact us. Table of ContentsReviewsAuthor InformationTab Content 6Author Website:Countries AvailableAll regions |