HONDOPLUS Home Page


Date of most recent change to this page:   January 21, 2013
Date of version 5.2:   January 17, 2013

HONDOPLUS version 5.2

Introduction to HONDOPLUS

HONDOPLUS is a modified version of the HONDO-v99.6 electronic structure program. HONDOPLUS began as HONDO/S, with solvation methods added to HONDO. As additional capabilities were added, not related to solvation, the name was changed to HONDOPLUS.


As compared to HONDO, the HONDOPLUS program has enhancements in the following areas:

  • Major new capabilities
    • diabatization
    • solvation
    • new methods for calculating partial atomic charges
    • intruder state avoidance in MRMP2 and MC-QDPT

  • Other enhancements
    • additional basis sets
    • user-defined density functionals
    • improved portability
    • improved manual
    • more complete test suites.

A list of capabilities of HONDO is given in the "Overview of HONDO" section of the manual. The enhancements in HONDOPLUS are summarized above and are described in detail in the revision summaries in the "What's New" sections of the manual. The major new capabilities are summarized next:

Major capabilities added in HONDOPLUS

  • Diabatization

  • The fourfold way is a method of diabatization of coupled electronic states based on defining diabatic molecular orbitals (DMOs), re-expressing CASSCF or MC-QDPT wave functions in terms of DMOs, and transforming to diabatic configuration state functions by configurational uniformity. The diabatic states span the same space as N adiabatic states, which may be the N lowest-energy adiabatic states, or the ground state may be excluded. There are three options:
    • diabatize CASSCF wave functions based on state-averaged CASSCF DMOs
    • diabatize MC-QDPT wave functions based on MC-QDPT DMOs
    • diabatize MC-QDPT wave functions based on state-averaged CASSCF DMOs.
    The program also computes the diagonal and off-diagonal elements of the diabatic potential energy matrix.

    References for diabatization:

    H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 10353 (2001), 117, 5576 (2002), 118, 6816 (2003).
    K. R. Yang, X. Xu, and D. G. Truhlar, Chem. Phys. Lett., submitted.

  • Solvation

  • HONDOPLUS includes:
    • the analytic surface area (ASA) algorithm for solvent-accessible surface areas and their gradients
    • the generalized Born approximation (GBA) for implicit-solvent calculations of free energies of solvation the following universal generalized Born solvation models:
      • SM5.42R and SM5.42
      • SM5.43R and SM5.43
      • SM6
      • SM6T
    Universal solvation models may be applied to almost any solvent.

    References for solvation capabilities:

    ASA         D. A. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer, and D. G. Truhlar, J. Comp. Chem. 16, 422 (1995).

    GBA        C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 (1991).

    SM5.42    T. Zhu, J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 109, 9117 (1998).

    SM5.43    J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 108, 6532-6542 (2004).

    SM6         C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Chem. Theory Comput. 1, 1133 (2005).

    SM6T      A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B 110, 5665 (2006).


  • Charge analysis

  • HONDOPLUS includes the following additional methods for charge analysis:
    • Löwdin population analysis (LPA)
    • redistributed Löwdin population analysis (RLPA)
    • the following class IV charge models
      • charge model 2 (CM2)
      • charge model 3 (CM3)
      • charge model 4 (CM4)

    References for these methods:

     

    LPA       P. O. Löwdin, Phys. Rev. 97, 1474 (1955). J. Baker, Theor. Chim. Acta 68, 221 (1985).

    RLPA     J. D. Thompson, J. D. Xidos, T. M. Sonbuchner, C. J. Cramer, and D. G. Truhlar, PhysChemComm 5, 117 (2002).

    CM2      J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A 102, 1820 (1998).

    CM3      P. Winget, J. D. Thompson, J. D. Xidos, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. A 106, 10707 (2002).

    CM4      C. P. Kelly, C. J. Cramer, and D. G. Truhlar, J. Theor. Comput. Chem, 1, 1133 (2005).


  • Intruder state avoidance

  • The intruder state avoidance (ISA) method of H.A. Witek, Y.-K. Choe, J.P. Finley, and K. Hirao, J. Comput. Chem. 10, 957 (2002) has been implemented. The starting code for the modification was taken from the GAMESS program with permission from Professor Mark Gordon, Ames Laboratory, Iowa State University.

Citation(s):

Any publication based upon results obtained with this program must include the following citation:

M. Dupuis, A. Marquez, and E.R. Davidson, HONDO 99.6, 1999, based on HONDO 95.3, M. Dupuis, A. Marquez, and E.R. Davidson, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405.


Any publication based upon the modified Perdew-Wang density functional, the SM5.42, SM5.43, SM6, CM2, CM3, CM4, Lwdin, or RLPA methods, or the diabatization methods contained in HONDOPLUS must also include the following citation:

HONDOPLUS-v.5.2, by H. Nakamura, J.D. Xidos, A.C. Chamberlin, C.P. Kelly, R. Valero, K.R. Yang, J.D. Thompson, J. Li, G.D. Hawkins, T. Zhu, B. J. Lynch, Y. Volobuev, D. Rinaldi, D.A. Liotard, C.J. Cramer, and D.G. Truhlar, University of Minnesota, Minneapolis, 2013 based on HONDO v.99.6.

Availability:

HONDOPLUS may be obtained from the University of Minnesota by filling out the online license form at the link below. You will receive the password required for downloading HONDOPLUS by e-mail. The distribution of HONDOPLUS is handled by the software manager at software@comp.chem.umn.edu.

Users Manual

  • HONDOPLUS-v.5.2 Users Manual in PDF form

More:

U of M Solvation Models and Software Homepage
Solvent Properties
    1.  PDF Format
    2.  PostScript
Comparison of solvation packages
HONDOPLUS recent version summary
Platforms HONDOPLUS Has Been Tested On

Related links:

Michel Dupuis' home page

Don Truhlar's home page

Chris Cramer's home page


This document last modified
Monday, 21-Jan-2013 17:29:54 CSTUpdated by:  Software Manager