HONDOPLUS Revsion History

HONDOPLUS Revision History

HONDOPLUS-v.5.2 (January 17, 2013) Authors: 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 Updates by: K. R. Yang and D. G. Truhlar

A new scheme has been added to the fourfold way diabatization of MC-QDPT wave functions with CASSCF DMOs. See "Direct Diabatization of Electronic States by the Fourfold Way: Including Dynamical Correlation by Multi-Configuration Quasidegenerate Perturbation Theory with Complete Active Space Self-Consistent-Field Diabatic Molecular Orbitals," K.R. Yang, X. Xu, and D.G. Truhlar, Chem. Phys. Lett., submitted.

HONDOPLUS-v.5.1 (February 17, 2007) Authors: 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 Updates by: R. Valero, C.J. Cramer, and D.G. Truhlar

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 E_h², 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.
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.
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-v.5.0 (January 17, 2007) Authors: H. Nakamura, A.C. Chamberlin, J.D. Xidos, C.P. Kelly, 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 Updates by: A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar

A new method, SM6T, has been implemented. The model can be used to compute aqueous free energies of solvation as a function of temperature over the temperature range 273-373 K. This involved modification of both the bulk-electrostatic contributions,DGENP, and the non-bulk electrostatic contributions, GCDS. Three new keywords SolK, ReadK, and AvgK are now available.

SolK computes the free energy of solvation at the temperature specified
ReadK computes free energies of solvation for a list if temperatures provided in a file
AvgK computes free energies of solvation for a list of temperature provided in a file, but computes the electrostatic portion by computing DGENP for the average of all the temperatures in the file and then using a scaling factor to compute DGENP for the individual temperatures

HONDOPLUS-v.4.9 (November 17, 2005) Authors: H. Nakamura, C.P. Kelly, J.D. Xidos, 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 Updates by: C. P. Kelly, C. J. Cramer, and D. G. Truhlar

HONDOPLUS is now compatible with the gnu g77 compiler.
HONDOPLUS has been tested on the following new machines:

SGI Origin 2000, running IRIX
SGI Altix, running Linux
Mac G5, running Darwin

HONDOPLUS-v.4.8 (September 2, 2005) Authors: H. Nakamura, C.P. Kelly, J.D. Xidos, 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 Updates by: C. P. Kelly, C. J. Cramer, and D. G. Truhlar

For methods that use diffuse basis functions, ISCRF=1 (SCF Scheme I) is no longer available due to convergence problems.
An extended test suite for SM6 has been added. The input and output files for this portion of the test suite are located under the directory /sm6.

HONDOPLUS-v.4.7 (August 3, 2005) Authors: H. Nakamura, C.P. Kelly, J.D. Xidos, 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 Updates by: C. P. Kelly, C. J. Cramer, and D. G. Truhlar

The parameters sets for CM3/HF/MIDI! and CM3.1/HF/MIDI! have been added. CM3.1 is designed to give accurate charges for high-energy materials.
The parameters sets for CM4/DFT/MIDI!6D, CM4/DFT/6-31G(d), CM4/DFT/6-31+G(d), and CM4/DFT/6 31+G(d,p), where DFT is any good density functional, have been added.
The parameters sets for SM6/DFT/MIDI!6D, SM6/DFT/6-31G(d), SM6/DFT/6-31+G(d), and SM6/DFT/6 31+G(d,p) have been added.
The section entitled "Density Functional Methods Recommended for use with CM4 and SM6 in HONDOPLUSv4.7" has been added. This section gives a description of the functionals in HONDOPLUSv4.7 that are recommended for use with CM4 and SM6.
The keywords IRADII and ISTS was added. The IRADII keyword specifies the set of atomic-number-dependent radii that are used to build the molecular cavity. The ISTS keyword determines whether SM5- or SM6-type functionals are used.
Coulomb radii are now defined for all atoms on the periodic table. In the past, atoms whose Coulomb radii were not optimized as part of a given solvent model were assigned default values of 0 Å. In HONDOPLUSv4.7, atoms whose Coulomb radii have not been optimized are assigned a radius equal to Bondi's value for the van der Waals radius. Atoms for which Bondi has not assigned atomic radii to are assigned a value of 2.0 Å. Thus, Generalized Born calculations can be carried out for molecules containing any element on the periodic table.
The keyword SolvRd was added. This keyword allows the user to specify a value for the solvent radius, which is used for the calculation of the solvent accessible surface areas of the atoms of the solute.
The "R" notation used by SM5.42 and SM5.43 to distinguish single-point salvation calculations based on rigid gas-phase geometries from liquid-phase geometry optimizations has been dropped for all models. The Pople style notation (i.e. level/basis//level/basis) is now used.

HONDOPLUS-v.4.6 (March 17, 2004) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

Additional parameter sets for the SM5.43R and SM5.43 solvation models were added. In particular, the SM5.43R and SM5.43 parameters for MPWX/MIDI!, MPWX/MIDI!6D, MPWX/6-31G(d), MPWX/6-31+G(d), and MPWX/6-31+G(d,p), where X can take on any value between 0 and 60.6, were added. The test suite was updated to test these new models. Modifcations to subroutines SM5INP, SM5SET, SM5STN, and OSM5 were made.

HONDOPLUS-v.4.5 (March 17, 2004) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The SM5.43R and SM5.43 solvation models were added. In particular, parameter sets for HF/6-31G*, B3LYP/6-31G*, mPW1PW91/6-31G*, and mPW1PW91/6-31+G*, were added. The test suite was updated to test these new models. Modifications to subroutines SM5INP, SM5SET, DOSOLV, COULRD, SM5STN, and OSM5 were made.

HONDOPLUS-v.4.4 (August 29, 2003) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The program was ported to machines running the RedHat Linux operating system. This involved grouping system-dependent routines into a new source file, hondo_linux.f and creating a new makefile, makefile.linux.

HONDOPLUS-v.4.3 (April 7, 2003) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The name of the program was changed.

HONDO/S-v.4.3 (January 8, 2003) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The algorithm of diabatization, “fourfold way”, was improved by introducing “pre-fourfold way” procedure.

HONDO/S-v.4.2 (September 6, 2002) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The CM3 parameter sets for the BLYP and B3LYP methods wered added to this version of HONDO/S. This provides the capability to evaluate gas- and liquid-phase charges and the electrostatic contribution to the free energy of solvation using the generalized Born model. The corresponding CM3/GB gradient may also be evaluated.
The keyword ICMD was extended to allow values of 313, 314, 320, and 321 to accommodate the new methods.
The test suite was extended to test the new CM3 parameter sets.

HONDO/S-v.4.1 (August 29, 2002) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: J. D. Thompson, C. J. Cramer, and D. G. Truhlar

The CM3 parameter sets, which allow for evaluation of CM3 charges, were added to this version of HONDO/S. This provides the capability to evaluate gas-phase CM3 charges, liquid-phase CM3 charges, and the electrostatic contribution to the free energy of solvation using the generalized Born model. The corresponding CM3/GB gradient may also be evaluated and used for geometry optimizations.
The redistributed Löwdin population analysis (RLPA) method was also added to this version of HONDO/S for two basis sets that have diffuse functions (6-31+G* and 6-31+G**). This new method can be used to evaluate gas-phase RLPA charges and liquid-phase RLPA charges for these two basis sets. The RLPA charges can further be used in a calculation of the electrostatic contribution to the free energy of solvation using the generalized Born model and of the corresponding free energy gradient, which can also be used for geometry optimizations.
The namelist has been broadened to support the new options as well as the previous ones. The namelist is now called $HONDOS (although the old names, $CM2 and $SM5, may also be used if desired). To accommodate the new methods, the allowed values of the ICMD keyword have been extended to include 300, 302, 303, and 315 – 319. Also, the HFE keyword, which specifies the percentage of HF exchange used in the mPW exchange functional, has been added.
The MG3 and MG3S basis sets were added to HONDO/S. In addition, the keywords MG3 and MG3S were added to the $BAS data group.
The test suite was extended to test all of the CM3 parameter sets and to test the use of RLPA charges.

HONDO/S-v.4.0 (March 14, 2002) Authors: H. Nakamura, J.D. Xidos, 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 Updates by: H. Nakamura and D. G. Truhlar

A new capability for calculating diabatic states based on configurational uniformity was added. The new capability contains two main parts:

Diabatization of CASSCF wave functions by the fourfold way. The details of the algorithm are given in "The direct calculation of diabatic states based on configurational uniformity", H. Nakamura and D. G. Truhlar, J. Chem. Phys. 115 10353 (2001).
Diabatization of MCQDPT wave functions, which include dynamical correlation, by the fourfold way. The details of the algorithm are given in “Direct diabatization of electronic states by the fourfold way: Including dynamical correlation and a more general strategy for application to rearrangement processes,” H. Nakamura and D. G. Truhlar, to be published.

In addition, an extension of the fourfold way was added as an option (H. Nakamura and D. G. Truhlar, unpublished work). This algorithm allows orbital rotation within separated blocks (DC, VL, VIR) in the fourfold way step. Details are described in this manual.
The central part of the routines that provide all of the above capabilities are contained in the new file diab.f. All necessary calculations for diabatization are performed through subroutines in diab.f. However, CASSCF or MCQDPT calculations are necessary before diabatization, and handling data obtained by these calculations is also necessary. Therefore the following subroutines in other files are slightly modified:

HNDCTL (ctl.f): modified to allow WFN=15,16 in the namelist $WFNFLG; these are options for diabatization
WFNX (wfn.f): modified to allow WFN=15,16 in the namelist $WFNFLG; these are options for diabatization
MCSCF (ntn.f): a new common block and a parameter were added to store irreps labels of MOs used in routines of diab.f
MQDRV (mq2.f): a new common block was added to store data to use routines in diab.f. Also a part that calls the subroutines DIABMQDR and DIABMQWR2 (diab.f) was added to handle data.

To carry out diabatization, two new namelists, $DIABAT and $PROTOTYPE, and three new data groups, $DIAVEC, $DFMVEC, and $CSFDAT, were introduced and added in the manual.
A new test suite was added to illustrate diabatization scheme.
The part, "Overview of HONDO/S" was separated into the two parts, solvation models (this part of the code is the same as in version 3.5) and diabatization method (which is the new capability added in this version, 4.0).

HONDO/S-v.3.5 (March 7, 2002) Authors: J.D. Xidos, 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 Update by: J. D. Thompson, H. Nakamura, and D. G. Truhlar

To make HONDO/S more portable, all Fortran 90 code has been removed. This change affects subroutines SM5INP, SM5SET, SM5ADD, SM5S12, SM5CM2, SAVCM2, SM5MOD, BORNRD, SM5CDS, OSM5, CDSSM5, SM5HAM, SM5NRG, SM5SOL, DOGEOM, GPDER, BOND_ORDER, MATMUT, S12DER, EXPND1. These routines utilized several modules which replaced several common blocks, dynamically allocated local work arrays (i.e., arrays defined only within that particular subroutine), and used case statements. In addition, subroutine SM5END was removed. This subroutine was called in subroutine HNDAUT, and it was used to deallocate several arrays at the very end of a given calculation.

HONDO/S-v.3.4.1 (January 7, 2002) Authors: J.D. Xidos, 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

The SM5.42 parameters for silicon were changed to their correct values according to “Parameterization of a Universial Solvation Model for Molecules Containing Silicon”, Winget, P; Thompson, J. D., Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B, 2002, submitted for publication.

HONDO/S-v.3.4 (August 6, 2001) Authors: J.D. Xidos, 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

The keywords MIDIX, 6-31GA, 6-31GA*, and 6-31GA** have been added.
SM5.42 parameters for Si have been implemented.
An extended test suite was added to illustrate the new keywords and the newly developed solvation parameters for Si.
Perl scripts have been added to collect data from a major portion of the HONDO/S test suite output for easy comparison to distributed results.
The debugging flags in the SGI version of the makefile have been removed, making this version of the code run as fast as the IBM versions.

HONDO/S-v.3.3.1 (August 6, 2001) Authors: J.D. Xidos, 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

A bug was fixed for DFT calculations. In particular, it is now possible to apply DFT to one-electron systems.

HONDO/S-v.3.3 (June 18, 2001) Authors: J.D. Xidos, 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

The following changes were made to enable HONDO to run on SGI platforms:

System dependent routines were combined into one file, called hondo_ibm.f for IBM systems and hondo_sgi.f for SGI systems. Specifically, the file aix.f, which contained timing routines, vec.f, which contained a subroutine that performs a generalized diagonalization were appended to the hnd.f. The file hnd.f now bears the name hondo_ibm.f and hondo_sgi.f. Additionally, subroutine FIFLSH (from file io.f) and subroutine MQ2FLSH (from file mq2.f) added to hondo_ibm.f and hondo_sgi.f. These two routines made a call to the FORTRAN routine FLUSH, which is used to write important data to backup files.
The $MM namelist name has been changed to $MMNOPOL to avoid potential conflicts with the $MMPOL namelist. The $OPTZ namelist name has been changed to $FREZ to avoid conflicts with the $OPT namelist.
Note also that the $QM namelist must always occur before the $QMMM data group if both are defined in the input. Similarly, the $GUGDM namelist must always occur before the $GUGDM2 namelist if both are defined in the input.

User-defined density functionals have been added with a modification of the DFTFUN keyword in the $SCF namelist.
Extended test suite to illustrate the use of the new namelist names $FREZ and $MMNOPOL. The test suite has also been extended to illustrate the new capability of user defined density functionals.

HONDO/S-v.3.2 (June 15, 2001) Authors: J. D Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

Enabled the evaluation of solvation energies and gradients using the Generalized Born model with Löwdin charges (ICMD = ICDS = 0).
Subroutine SM5S12 has been modified to allow the evaluation of Löwdin charges for wave functions that employ spherical harmonic f functions.
The DZVP basis set is provided in the HONDO/S distribution in the file dzvp.bas.
The size of the test suite has been increased significantly to in order to test recent enhancements to the HONDO/S code, including CM2/BPW91 atomic charges, SM5/BPW91 evaluations, Generalized Born solvation model, liquid-phase numerical frequencies and saddlepoint optimization, the correct Mayer bond order for unrestricted wave functions, and Lowdin atomic charges using wavefunctions that employ spherical harmonic f functions.

HONDO/S-v.3.1.1 (June 12, 2001) Authors: J. D Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar .

Corrected the implementation of the Mayer bond order for unrestricted wave functions.
Details on correction

HONDO/S-v.3.1 (May 2001) Authors: J. D Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar

The mPW exchange functional and the PW91 correlation functional have been added for energies and gradients. Note that the mPW method in HONDO/S does not have the bug that is in Gaussian98 (see reference LZ03).
The BPW91, MPW1K, and mPW1PW91 methods have been added. These methods can be used by setting the input variable DFTFUN equal to 7, 8, or 9 respectively.
A subroutine called SCFCLR has been added to the scf.f file. This subroutine prints out additional information during ONSAGER, QM/MM, and COSMO calculations.
Three test runs have been added: test11.01.in, test11.02.in, and test11.03.in. The test run test11.01.in is an mPW1PW91 optimization of Li2. The test run test11.02.in is a MPW1K optimization of OH. The test run test11.03.in is a BPW91 optimization of OH.

HONDO/S–v.3.0 (May 2001) Authors: J.D. Xidos, J. Thompson, J. Li, G.D. Hawkins, D. Rinaldi, T. Zhu, D.A. Liotard, C.J. Cramer, and D.G. Truhlar

Analytical gradients and the capability to optimize solute geometries in liquid solutions by the SM5.42/HF/MIDI!6D, and SM5.42/HF/6-31G* solvations models with ISCRF = 1. Saddle point optimizations and liquid-phase Hessians are not currently available, however.
The force trapezoid algorithm has been replaced the the Gauss-Legendre algorithm for the determination of the effective Born radii and their gradients. A more complete description of the Gauss-Legendre quadrature and its implementation in HONDO/S is given in “Analytical energy gradients of a self-consistent reaction-field solvation model based on CM2 atomic charges”, Zhu, T.; Li, J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 5503-5513. 1. The mPW exchange functional and the PW91 correlation functional have been added for energies and gradients. Note that the mPW method in HONDO/S does not have the bug that is in Gaussian98 (see reference LZ03).
The updating scheme for adding G to the Fock operator has been slightly modified. Previous versions of HONDO/S may have run into problems if it took more than 128 iterations to obtain SCF convergence, and this potential problem has been eliminated. P
The exponent of the outer-valence SP function in the 6-31G* basis set for the sulfur has been changed from 0.0.1195221 to 0.117167 so that it agrees with the published value of Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
The capability to perform single-point energy + gradient calculations has been added with the addition of the new keyword GRADIENT in the $JOB data group and with the new RUNFLG option of –3 (i.e. RUNFLG=-3) in the $CNTRL and $CTL namelists.
A gradient calculation is now performed for the test suite cases test1.xy to test8.xy where x = 0 or 1 and y = 2 or 3. A geometry optimization of 2,4-pentadione in acetonitrile (test10) has also been added to the test suite.

HONDO/S-v.2.0 (June 2000) Authors: J.D. Xidos, J. Li, G.D. Hawkins, D.A. Liotard, C.J. Cramer, and D.G. Truhlar

Subroutines SM5CM2, SM5HAM, and SM5S12 were modified to allow for CM2 and Löwdin atomic charge and SM5.42R solvation calculations involving wavefunctions that use spherical harmonic d functions. This allows for the calculation of CM2 and Löwdin atomic charges and of SM5.42R solvation free energies for HF/MIDI!, B3LYP/MIDI!, and HF/cc-pVDZ.
The N,C(3) surface tension term was added to subroutine SM5STN.
The SM5.42R output printed by HONDO/S now corresponds with that of other codes that implement SM5.42R.
File fld.f was split into two files: fld1.f and fld2.f, where fld2.f contains all of the CM2 and SM5 subroutines that were originally in fld.f, and fld1.f contains all of the other subroutines that were originally in fld.f.
The Overview of HONDO/S–v.2.0 section was added to the manual, and the Namelist $SM5, $CM2 section was modified.

HONDO/S-v.1.0.1 (May 2000) Authors: J.D. Xidos, J. Li, G.D. Hawkins, D.A. Liotard, C.J. Cramer, and D.G. Truhlar

The description of the ISCRF option was corrected in this manual (Namelist $SM5, $CM2) and in subroutine SM5HAM.
An error in the evaluation of the N,C(2) surface tension term was corrected.

HONDO/S-v.1.0 (June 1999) Authors: J. Li, G.D. Hawkins, D.A. Liotard, C.J. Cramer, and D.G. Truhlar

This is the first standard version of HONDO/S. HONDO/S–v.1.0 introduced Löwdin population analysis, the CM2 charge model, and the SM5.42R solvation model to HONDO 99 for wavefunctions that use Cartesian basis functions. This allowed for CM2 atomic charge and SM5.42R solvation energy evaluations using HF/MIDI!6D, HF/6-31G*, and HF/6-31+G*.