Professor Frederick R Manby

B.Sc., D.Phil.(York)

  • BS8 1TS


Research output per year

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Personal profile

Research interests

Research in the Manby group is focused on the development of new methods in electronic structure theory and quantum chemistry. We are particularly interested in development of accurate wavefunction-based electronic structure theories, and extension of molecular quantum chemistry into the domain of condensed-phase challenges. Successful electronic structure methods are implemented in the Molpro quantum chemistry package, which is distributed to over 500 research institutions around the world.

Manby is a co-Director of the Oxford-Bristol-Southampton Centre for Doctoral Training in Theory and Modelling in Chemical Sciences

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Research Output

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

Bennie, S., Van der Kamp, M., Pennifold, R., Stella, M., Manby, F. & Mulholland, A., 14 Jun 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2689-2697 9 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
  • 35 Citations (Scopus)
    364 Downloads (Pure)

    Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

    Bennie, S. J., Stella, M., Miller, T. F. & Manby, F. R., 14 Jul 2015, In : Journal of Chemical Physics. 143, 2, 024105.

    Research output: Contribution to journalArticle (Academic Journal)

  • 41 Citations (Scopus)
    47 Downloads (Pure)

    A Simple, Exact Density-Functional-Theory Embedding Scheme

    Manby, F. R., Stella, M., Goodpaster, J. D. & Miller, T. F., Aug 2012, In : Journal of Chemical Theory and Computation. 8, 8, p. 2564-2568 5 p.

    Research output: Contribution to journalArticle (Academic Journal)

    186 Citations (Scopus)


    • 1 Participation in conference
    • 1 Visiting an external academic institution

    CALTECH, California Institute of Technology

    Frederick R Manby (Visitor)

    1 Jul 201330 Jun 2014

    Activity: Visiting an external institution typesVisiting an external academic institution

    New Frontiers in Electronic Structure

    Frederick R Manby (Organiser)

    15 Jun 201320 Jun 2013

    Activity: Participating in or organising an event typesParticipation in conference

    Supervised Work

    Novel, Low-Cost Computational Methods for Predicting the Electronic Structure of Molecules

    Author: Wiles, T. C. W., 28 Nov 2019

    Supervisor: Manby, F. R. (Supervisor)

    Student thesis: Doctoral ThesisDoctor of Philosophy (PhD)