HONDOPLUS Home Page

Date of most recent change to this page: August 21, 2007
Date of version 5.1: February 17, 2007

HONDOPLUS version 5.1

Abstract:

HONDOPLUS-v.5.1 includes the intruder state avoidance (ISA) method for MRMP2 (single-state) and MCQDPT (multi-state) multireference perturbative calculations implemented from the version in GAMESS. See H.A. Witek, Y.-K. Choe, J.P. Finley, and K. Hirao, J. Comput. Chem. 10 957 (2002). A new capability has been added to the fourfold way diabatization procedure. In previous versions of HONDOPLUS, when using the fourfold way all the N adiabatic states included in a CASSCF or MCQDPT calculation had to be transformed to the diabatic representation. In HONDOPLUS-v5.1, an option is added to exclude the ground state from the fourfold way procedure. In this case, only the N - 1 excited adiabatic states and energies are transformed to the diabatic representation. HONDOPLUS is written entirely in standard FORTRAN 77 and is highly portable. The list of machines tested includes IBM Power 4 Regatta, Netfinity (Redhat Linux, pgf77 compiler), SGI Altix (Redhat Linux), and SunBlade 2000 (Solaris 9).

Version 1.0 of this code was originally called HONDOSOL, but then was renamed to HONDO/S. Versions 1.0 to 4.2 were then called HONDO/S, and version 4.3 (released on December 26, 2002) was also originally called HONDO/S. On April 4, 2003, the name of version 4.3 was changed to HONDOPLUS, and this will be the name for future versions.

Capabilities:

HONDOPLUS, version 5.1 adds the following capabilites to HONDO:

(1) The intruder state avoidance (ISA) method has been implemented. See H.A. Witek, Y.-K. Choe, J.P. Finley, and K. Hirao, J. Comput. Chem. 10 957 (2002). The original code has been taken from the GAMESS program with permission from Professor Mark Gordon, Ames Laboratory, Iowa State University. The ISA method is useful in MRMP2 (single-state) and MCQDPT (multi-state) multireference perturbative calculations whenever so-called “intruder states” are present. Intruder states cause the energy denominators in some terms of the perturbation expansion to be close to zero. To avoid unphysically large contributions of those terms to the energy, in the ISA method each denominator x is replaced by x + EDSHFT/x. This change only has an important effect on small x values, whereas for large x the effect of such change is small. A new keyword EDSHFT has been added to the $MCQDPT namelist. The recommended value of EDSHFT is 0.02 Hartree², although some experimentation might be required for a particular system in order to produce smooth potential energy surfaces. Note that only the non-relativistic part (i.e., without spin-orbit terms) of the ISA method as implemented in GAMESS has been introduced into HONDOPLUS-v5.1.

(2) A new capability has been added to the fourfold way diabatization procedure. In previous versions of HONDOPLUS, when using the fourfold way all the N adiabatic states included in a CASSCF or MCQDPT calculation had to be transformed to the diabatic representation. In HONDOPLUS-v5.1, an option is added to exclude the ground state from the fourfold way procedure. In this case, only the N - 1 excited adiabatic states and energies are transformed to the diabatic representation. The keyword NGRSTATE has been added to the $DIABAT namelist to allow the user to run fourfold way calculations with or without the ground state included.

(3) The fourfold way now runs on non-IBM as well as IBM machines. The list of machines tested includes IBM Power 4 Regatta, Netfinity (Redhat Linux, pgf77 compiler), SGI Altix (Redhat Linux), and SunBlade 2000 (Solaris 9).

HONDOPLUS also adds the following diabatization methods to HONDO:

(1) Diabatization of CASSCF wave functions by configurational uniformity and the fourfold way.

(2) Diabatization of MCQDPT wave functions, which include dynamical electron correlation, by configurational uniformity and the fourfold way.

References for these diabatization methods are H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115, 10353 (2001), 117, 5576 (2002), 118, 6816 (2003).

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, Löwdin, or RLPA methods, or the diabatization methods contained in HONDOPLUS must also include the following citation:

HONDOPLUS-v.5.1, by H. Nakamura, J.D. Xidos, A.C. Chamberlin, C.P. Kelly, R. Valero, 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, 2007 based on HONDO v.99.6.

Availability:

HONDOPLUS may be obtained from the University of Minnesota (see below).
Versions of HONDOPLUS may sometimes be available as part of HONDO; Inquiries about HONDO should be directed to the principal author of HONDO (Dr. Michel Dupuis, Pacific Northwest National Laboratory, EMSL, P. O. Box 999, Richland, WA, 99352, USA).

To obtain HONDOPLUS from the University of Minnesota, please fill out the online license form at the link below. As soon as it is available, you will receive the password required for downloading HONDOPLUS by e-mail. The distribution of HONDOPLUS by the University of Minnesota is currently being handled by software@comp.chem.umn.edu.

HONDOPLUS-v.5.1 user or group license form
HONDOPLUS-v.5.1 site license form
Download HONDOPLUS-v.5.1

Users Manual

HONDOPLUS-v.5.1 Users Manual in PDF form

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