Advertisement

Multiconfigurational Self-Consistent Field-Molecular Mechanics Response Methods

  • Kurt V. Mikkelsen
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 1)

Abstract

The fundamental aspects of response theory for the multiconfigurational self-consistent field electronic structure method coupled to molecular mechanics force fields are outlined. An overwiew of the theoretical developments presented in the work by Poulsen et al. is given. Poulsen et al. have developed multiconfigurational self-consistent field molecular mechanics (MCSCF/MM) response methods to include third order molecular properties and these approaches are discussed

Keywords

Multiconfigurational self-consistent field molecular mechanics response methods MCSCF/MM energies MCSCF/MM response properties to third order 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. [1]
    Hettema, H., Jensen, H.J.Aa., Jørgensen, P., Olsen, J.: J. Chem. Phys., 97, 1174–1190 (1992)CrossRefADSGoogle Scholar
  2. [2]
    Jensen, H.J.Aa., Ågren, H.: Chem. Phys. Lett., 110, 140 (1984)CrossRefADSGoogle Scholar
  3. [3]
    Jensen, H.J.Aa., Ågren, H.: Chem. Phys., 104, 229 (1986)CrossRefGoogle Scholar
  4. [4]
    Mikkelsen, K.V., Ågren, H., Jensen, H.J.Aa., Helgaker, T.: J. Chem. Phys., 89, 3086–3095 (1988)CrossRefADSGoogle Scholar
  5. [5]
    Mikkelsen, K.V., Cesar, A., Ågren, H., Jensen, H.J.Aa.: J. Chem. Phys., 103, 9010–9023 (1995)CrossRefADSGoogle Scholar
  6. [6]
    Mikkelsen, K.V., Jørgensen, P., Jensen, H.J.Aa.: J. Chem. Phys., 100, 6597–6607 (1994)CrossRefADSGoogle Scholar
  7. [7]
    Poulsen, T.D., Kongsted, J., Osted, A., Ogilby, P.R., Mikkelsen, K.V.: J. Chem. Phys., 115, 2393–2400 (2001a)CrossRefADSGoogle Scholar
  8. [8]
    Poulsen, T.D., Ogilby, P.R., Mikkelsen, K.V.: J. Chem. Phys., 115, 7843–7851 (2001b)CrossRefADSGoogle Scholar
  9. [9]
    Poulsen, T.D., Ogilby, P.R., Mikkelsen, K.V.: J. Chem. Phys., 116, 3730–3738 (2002)CrossRefADSGoogle Scholar
  10. [10]
    Sylvester-Hvid, K.O., Mikkelsen, K.V., Jonsson, D., Norman, P., Ågren, H.: J. Chem. Phys., 109, 5576–5584 (1998)CrossRefADSGoogle Scholar

Copyright information

© Springer 2006

Authors and Affiliations

  • Kurt V. Mikkelsen
    • 1
  1. 1.Danish Center for Scientific Computing, Department of ChemistryUniversity of CopenhagenDenmark

Personalised recommendations