Abbreviations:

QCPE Quantum Chemistry Program Exchange, Chemistry Department, Indiana University, Bloomington, Indiana.

CPC Computer Physics Communications Program Library, Department of Applied Mathematics and Theoretical Physics, Queen's University, Belfast, Northern Ireland.  http://cpc.cs.qub.ac.uk

NRCC National Resource for Computation in Chemistry, Lawrence Berkeley Laboratory, Berkeley, California.  After NRCC closed the programs were transferred to the National Energy Software Center, Argonne National Laboratory, Argonne, Illinois and by QCPE.

CCP6 Collaborative Computational Project No. 6 on Heavy Particle Dynamics, Daresbury Laboratory, Warrington, U.K.

www.sdsc http://www.sdsc.edu/Software/chemistry.html

comp.chem http://comp.chem.umn.edu

MOTECC Modern Techniques in Computational Chemistry project, 1989?91, IBM Corporation, Kingston, New York.

METECC Methods and Techniques in Computational Chemistry project, 1993?present, Club Européen MOTECC, Namur, Belgium and CRS4, Cagliari, Italy (financed by the Commission of the European Communities).

OMG Oxford Molecular Group, Beaverton, OR

Makolab Makolab, Lodz, Poland

Semichem Semichem, Inc., Kansas City, MO

1.

"FDBVM: Numerical Eigenvalues and Matrix Elements for the Quantum Mechanical Radial Equation," D. G. Truhlar, QCPE program no. 203. See QCPE Catalog, Vol. X (1974), p. 72.

This program is described in "Finite Difference Boundary Value Method for Solving One-Dimensional Eigenvalue Equations," D. G. Truhlar, Journal of Computational Physics 10, 123-132 (1972).

2.

"NETI," R. L. Smith and D. G. Truhlar, CPC Program Library catalogue no. AAGP, August 1972.

"NETIX," R. L. Smith and D. G. Truhlar, CPC Program Library catalogue no. AAGT, August 1972.

NETI and NETIX are described in "Program for Evaluation of Non-Exchange Type Integrals Required in Electron-Atom Scattering Theory Using Slater-Type Orbitals As Basis Functions," R. L. Smith and D. G. Truhlar, Computer Physics Communications 5, 80-87 (1973). Erratum: 8, 333-336 (1974).

"NETI/ETI," J. Abdallah, Jr. and D. G. Truhlar, CPC Program Library catalogue no. AAGP 0001, January 1975.

This program is described in "Continuum Exchange Integrals for Algebraic Variational Calculations of Electron-Atom Scattering Using Slater-Type Orbitals as Basis Functions," J. Abdallah, Jr. and D. G. Truhlar, Computer Physics Communications 9, 327-336 (1975).

3.

"DCS," M. A. Brandt, D. G. Truhlar, and R. L. Smith, CPC Program Library catalogue no. ACRL, October 1972.

This program is described in "Program for Calculating Differential and Integral Cross Sections for Quantum Mechanical Scattering Problems from Reactance or Transition Matrices," M. A. Brandt, D. G. Truhlar, and R. L. Smith, Computer Physics Communications5, 456-477 (1973). Erratum and addendum: 7, 177 (1974).

"ACRL Adapted for IBM 360 or 370," M. A. Brandt, D. G. Truhlar, and R. L. Smith, CPC Program Library catalogue no. ACRL adaptation 0001, January 1974.

This program is described in "Program ACRL to Calculate Differential and Integral Cross Sections Adapted to Run on IBM Computers," M. A. Brandt, D. G. Truhlar, and R. L. Smith, Computer Physics Communications 7, 172-173 (1974).

"DCS2," K. Onda, D. G. Truhlar, and M. A. Brandt, CPC Program Library catalogue no. AAJE.

This program is also program 17 of the CCP6 program library.  It calculates differential and integral cross sections from T matrices.

This program is described in "New Version of Program for Calculating Differential and Integral Cross Sections for Quantum Mechanical Scattering Problems from Reactance and Transition Matrices," K. Onda, D. G. Truhlar, and M. A. Brandt, Computer Physics Communications21, 97-108 (1980).

4.

"KAPPAS," B. C. Garrett and D. G. Truhlar, NRCC Software Catalog, Vol. 1 (1980), p. 23, program KS01.

This program is described in "Semiclassical Tunneling Calculations," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 83, 2921-2926 (1979).

5.

"MNN: Minnesota Numerov," M. A. Brandt, D. G. Truhlar, K. Onda, and D. Thirumalai, NRCC, Software Catalog, Vol. 1 (1980), p. 22, program KQ12.

This program is described in "Applications of Close Coupling Algorithms to Electron-Atom, Electron-Molecule, and Atom-Molecule Scattering," D. G. Truhlar, N. M. Harvey, K. Onda, and M. A. Brandt, in Algorithms and Computer Codes for Atomic and Molecular Quantum Scattering Theory, Vol. 1, edited by L. Thomas (National Resource for Computation in Chemistry, Lawrence Berkeley Laboratory, Berkeley, California, 1979), pp. 220-289.

6.

"MORSEX: Matrix Elements in a Basis of Morse-Oscillator Eigenfunctions," K. Onda and D. G. Truhlar, QCPE program no. 399.

This program was announced in QCPE Newsletter 70, 36 (1980). It is described in "Numerical Evaluation of Matrix Elements over Eigenfunctions of One-Dimensional Vibrational Problems," D. G. Truhlar and K. Onda, Phys. Rev. A 23, 973-974 (1981) and in "A New Algorithm for Vibrational Matrix Elements," D. W. Schwenke and D. G. Truhlar, Quantum Chemistry Program Exchange Bulletin 4, 100-101 (1984).

7.

"VTST," B. C. Garrett and D. G. Truhlar, CCP6 Program Library, program 37, 1984.

This program is version 5 of ABCRATE.  It performs variational transition state theory calculations of rate constants for three-atom reactions.

"ABCRATE-version 10.0," B. C. Garrett, G. C. Lynch, T. C. Allison, and Donald G. Truhlar, October 1997.

This program is licensed and distributed over the Internet:  comp.chem

8.

"POLYRATE (Version 1.1)," A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, CPC Program Library catalogue no. ABBD.

This program is described in "POLYRATE: A General Computer Program for Variational Transition State Theory and Semiclassical Tunneling Calculations of Chemical Reaction Rates," A. D. Isaacson, D. G. Truhlar, S. N. Rai, R. Steckler, G. C. Hancock, B. C. Garrett, and M. J. Redmon, Computer Physics Communications 47, 91?102 (1987).  All versions of POLYRATE are also described in an on-line documentation file.

"POLYRATE—version 2.5," D.-h. Lu, T. N. Truong, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, V. S. Melissas, and D. G. Truhlar, QCPE program 601.

This version was announced in QCPE Bulletin 11, 13-14 (1991).

"POLYRATE—version 4.0," D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, QCPE program 601?version 4.0.

This version was announced in QCPE Bulletin 12, 35-36 (1992).

"POLYRATE-version 4.0.1," D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, CPC Program Library catalogue no. ACJC.

This new version is described in "POLYRATE 4: A New Version of a Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics," D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Physics Communications 71, 235-262 (1992).

"POLYRATE-version 5.0," Y.-P. Liu, G. C. Lynch, W.-P. Hu, V. S. Melissas, R. Steckler, B. C. Garrett, D.-h. Lu, T. N. Truong, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, QCPE program 601-version 5.0.

This version was announced in QCPE Bulletin 13, 28-29 (1993).

"POLYRATE-version 5.0.1," Y.-P. Liu, G. C. Lynch, W.-P. Hu, V. S. Melissas, R. Steckler, B. C. Garrett, D.-h. Lu, T. N. Truong, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, QCPE program 601-version 5.0.1.

The version was submitted to QCPE in May 1993 and was announced in QCPE Bulletin 13, 56 (1993).

"POLYRATE-version 6.0," R. Steckler, W.-P. Hu, Y.-P. Liu, G. C. Lynch, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, T. N. Truong, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar.

"POLYRATE-version 6.5," R. Steckler, W.-P. Hu, Y.-P. Liu, G. C. Lynch, B. C. Garrett, A. D. Isaacson, V. S. Melissas, D.-h. Lu, T. N. Truong, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, QCPE program 601-version 6.5 and CPC program library catalogue number ADBN.

This version was submitted to QCPE in April 1995 and was announced in the QCPE Bulletin 15, 40-41 (1995). A new version announcement appeared in Computer Physics Communications 88, 341-343 (1995).

"POLYRATE"-versions by R. Steckler, Y.-Y. Chuang, E. L. Coitiño, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu,  I. Rossi, P. Fast, S. Clayton, V. S. Melissas, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 7.0 Aug. 1996
 version 7.1 Feb. 1997.

"POLYRATE"-versions by R. Steckler, Y.-Y. Chuang, E. L. Coitiño, P. L. Fast, J. C. Corchado, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu,  I. Rossi, S. Clayton, V. S. Melissas, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 7.1.1 Mar. 1997
 version 7.2 Apr. 1997.

 "POLYRATE-version 7.3.1," R. Steckler, Y.-Y. Chuang, P. L. Fast, E. L. Coitiño, J. C. Corchado, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, S. Clayton, V. S. Melissas, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis, July 1997.

Distributed at comp.chem.  It is also available from QCPE as program 601-version 7.3.1.  The reference for the announcement is:

"POLYRATE: A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics," R. Steckler, Y.-Y. Chuang, P. L. Fast, E. L. Coitiño, J. C. Corchado, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, S. Clayton, V. S. Melissas, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, QCPE Bulletin 17, 34-36 (1997).

"POLYRATE"-versions by R. Steckler, Y.-Y. Chuang, P. L. Fast, E. L. Coitiño, J. C. Corchado, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, S. Clayton, V. S. Melissas, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 7.4 Aug. 1997
 version 7.4.1 Sept. 1997
 version 7.4.2 Oct. 1997
 version 7.4.3, October 1997.

"POLYRATE"-versions by J. C. Corchado, Y.-Y. Chuang, P. L. Fast, J. Villà, E. L. Coitiño, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, S. Clayton, V. S. Melissas, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 7.8 Dec. 1997
 version 7.8.1 Feb. 1998
 version 7.9 Mar. 1998
 version 7.9.1 Apr. 1998.

"POLYRATE-version 8.0," by Y.-Y. Chuang, J. C. Corchado, P. L. Fast, J. Villà, E. L. Coitiño, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, S. Clayton, V. S. Melissas, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis, Aug. 1998

"POLYRATE"-versions by Y.-Y. Chuang, J. C. Corchado, P. L. Fast, J. Villà, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, E. L. Coitiño, S. Clayton, V. S. Melissas, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 8.1 July 1999
 version 8.1.1 July 1999
 version 8.1.2 Aug. 1999
 version 8.2 Aug. 1999
 version 8.4 Dec. 1999

"POLYRATE"-version by Y.-Y. Chuang, J. C. Corchado, P. L. Fast, J. Villà, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, M. Z. Gu, I. Rossi, E. L. Coitiño, S. Clayton, V. S. Melissas, B. Lynch, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, University of Minnesota, Minneapolis:

 version 8.4.1 Mar. 2000

Distribution dates:

version        CPC     QCPE     www.sdsc      comp.chem

1.1              8-87
2.5                           12-90
4.0                             3-92
4.0.1          3-92        4-92
5.0                             4-93
5.0.1                         5-93
6.0                             5-94
6.5             4-95        4-95           1-95
7.0                                               9-96             8-96
7.1                                                                   2-97
7.1.1                                                                3-97
7.2                                                                   4-97
7.3.1                        7-97                                7-97
7.4                                                                   8-97
7.4.1-present                                                  dates as above

9.

"VIBCI," S. C. Tucker, T. C. Thompson, J. G. Lauderdale, and D. G. Truhlar, CPC Program Library catalogue no. ABDY.

This program is described in "A Vibrational Configuration Interaction Program for Energies and Resonance Widths," S. C. Tucker, T. C. Thompson, J. G. Lauderdale, and D. G. Truhlar, Computer Physics Communications 51, 233-256 (1988).

10.

"MORATE-version 4.5/P4.5-M5.03," T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, CPC Program Library catalogue no. ACLM.

This program is described in "morate: A Program for Direct Dynamics Calculations of Chemical Reaction Rates by Semiempirical Molecular Orbital Theory," T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75, 143-159 (1993) and in an on-line documentation file.

"MORATE-version 6.5/P6.5-M5.05mn," W.-P. Hu, G. C. Lynch, Y.-P. Liu, I. Rossi, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, D.-h. Lu, V. S. Melissas, and D. G. Truhlar, QCPE catalog number 666 and CPC catalog number ADBO.

This program was announced in the QCPE Bulletin 15, 26?27 (1995) and again in the QCPE Bulletin 15, 63?64 (1995).  In addition a new version announcement appeared in Computer Physics Communications 88, 344-346 (1995).

"MORATE-version 7.2/P7.2-M5.05," Y.-Y. Chuang, W.-P. Hu, G. C. Lynch, Y.-P. Liu, and D. G. Truhlar, March 1997.

"MORATE-version 7.3/P7.3-M5.05," Y.-Y. Chuang, P. L. Fast, W.-P. Hu, G. C. Lynch, Y.-P. Liu, and D. G. Truhlar, June 1997.

Same authors: version 7.4/P7.4-M5.05, August 1997; version 7.5/P7.4.1-M5.06, September 1997; version 7.8/P7.8-M5.07; version 7.8.1/P7.8.1-M5.07, February 1998; version 7.9/P7.9-M5.07, March 1998; version 7.9.1/P7.9.1-M5.07, April 1998; version 8.0/P8.0-M5.07, August 1998; version 8.1.1/P8.1.1-M5.07, July 1999.

Distribution dates:
version                CPC       QCPE       comp.chem
4.5                     10-92
6.5                       4-95        4-95
7.2                                                           3-97
7.3 onward (all)                              dates given above

11.

"AMSOL (version 1.0)," C. J. Cramer and D. G. Truhlar, QCPE program 606?original version.  This program was announced in QCPE Bulletin 11, 57?58 (1991).
 

All versions of AMSOL are also described in an on-line documentation file.

"AMSOL-versions 3.0 and 3.0c," C. J. Cramer, G. C. Lynch, and D. G. Truhlar, QCPE program 606?version 3.0.  This program was announced in QCPE Bulletin 12, 62?63 (1992).
 

The manual for these versions is also available as University of Minnesota Supercomputing Institute Research Report UMSI 92/124 (June 1992).

"AMSOL-versions 3.0.1 and 3.0.1c," C. J. Cramer, G. C. Lynch, and D. G. Truhlar, QCPE program 606?version 3.0.1.
 

This program was announced in QCPE Bulletin 12, 77 (1992), but the announcement had an important printer’s error.  A corrected version of the announcement was published in QCPE Bulletin 13, 9?10 (1993).

Same authors: versions 3.0.2 and 3.0.2c.

"AMSOL-version 3.5," C. J. Cramer, G. C. Lynch, G. D. Hawkins, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 3.5.

This version was announced in QCPE Bulletin 13, 55 (1993).

"AMSOL-version 4.0," C. J. Cramer, G. C. Lynch, G. D. Hawkins, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 4.0.

This version was announced in QCPE Bulletin 13, 78 (1993).

"AMSOL-version 4.1," C. J. Cramer, G. D. Hawkins, G. C. Lynch, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 4.1.

"AMSOL-version 4.5," C. J. Cramer, G. D. Hawkins, G. C. Lynch, D. J. Giesen, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 4.5.

This version was announced in QCPE Bulletin 14, 55?57 (1994).

"AMSOL-version 4.6," C. J. Cramer, G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 4.6.

"AMSOL-version 5.0," C. J. Cramer, G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. G. Truhlar, and D. A. Liotard, QCPE program 606?version 5.0.

This version was announced in QCPE Bulletin 15, 41?43 (1995).

"AMSOL-version 5.2.1," G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, QCPE program 606?version 4.6.

This version was announced in QCPE Bulletin 15, 77?79 (1995).

Same authors: version 5.3.1.

"AMSOL-version 5.4," G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, QCPE program 606?version 5.4.

This version was announced in QCPE Bulletin 16, 11?13 (1996).

Same authors: version 5.4.1.

"AMSOL-version 6.1.1," D. J. Giesen, G. D. Hawkins, C. C. Chambers, G. C. Lynch, I. Rossi, J. W. Storer, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, September 1997.

"AMSOL-version 6.5," G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, February, 1998.

Same authors: version 6.5.1, February 1998; version 6.5.2, June 1998.

"AMSOL-version 6.5.3," G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, T. Zhu, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, September, 1998.

"AMSOL-version 6.6," G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, T. Zhu, P. Winget, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, in preparation.

Distribution dates:
version             QCPE     OMG     Makolab     comp.chem     Semichem
1.0                     7-99
3.0, 3.0c            6-92
3.0.1, 3.0.1c     9-92
3.0.2, 3.0.2c     4-93
3.5                     6-93
4.0                    11-93
4.1                     6-94
4.5, 4.6             8-94
5.0                     4-95
5.2.1                 10-95
5.3.1, 5.4         12-95
5.4.1                  9-96
6.1                                  5-97
6.1.1                               9-97         10-97
6.5                                  2-98
6.5.1                               2-98           4-98           4-28-98
6.5.2                               8-98                             7-10-98
6.5.3                              10-98         11-98        11-10-98           3-99
6.6                                                                         soon

12.

"RMPROP-version 1.0," M. J. Unekis, D. W. Schwenke, N. M. Harvey, and D. G. Truhlar, MOTECC-91 program library.

This program is described in "RMPROP: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions," M. J. Unekis, D. W. Schwenke, N. M. Harvey, and D. G. Truhlar, in Modern Techniques in Computational Chemistry: MOTECC-91, edited by E. Clementi (ESCOM, Leiden, 1991), pp. 749-772. Citation: Mod. Tech. Comput. Chem.: MOTECC-91, 749-72 (1991). All versions of RMPROP are also described in an on-line documentation file.

"RMPROP-version 2.1.1," M. S. Reeves, M. J. Unekis, D. W. Schwenke, N. M. Harvey, and D. G. Truhlar, METECC-94 program library.

This program is described in "RMPROP-Version 2: A Computer Program for Quantum Mechanical Close Coupling Calculations for Inelastic Collisions," in Methods and Techniques in Computational Chemistry: METECC-94, edited by E. Clementi (STEF, Cagliari, Italy, 1993), Vol. C, pp. 1-46. It was submitted to the METECC library in August, 1994.

"RMPROP-version 2.1.2," M. S. Reeves, M. J. Unekis, D. W. Schwenke, W. C. Necoechea, N. M. Harvey, and D. G. Truhlar, April 1995, distributed at comp.chem beginning Jan. 2000.

13.

MOPAC

version     date      distribution            authors
5.05mn    7/94     comp.chem             J. J. P. Stewart, I. Rossi, W.-P. Hu, G. C. Lynch, Y.-P. Liu, and D. G. Truhlar
5.06mn    4/95     comp.chem              "
5.07mn    12/97   comp.chem            "
5.08mn    9/99     comp.chem             J. J. P. Stewart, I. Rossi, W.-P. Hu, G. C. Lynch, Y.-P. Liu, Y.-Y. Chuang,
                                                           J. Pu, J. Li, C. J. Cramer, P. L. Fast, and D. G. Truhlar
5.010mn

14.

"GAUSSRATE-version 7.1," J. C. Corchado, E. L. Coitiño, Y.-Y. Chuang, and Donald G. Truhlar, March 1997.

Same authors: version 7.1.1, March 1997; version 7.2, April 1997; version 7.3, July 1997; versions 7.4, and 7.4.1, September 1997; version 7.8, December 1997; version 7.8.1, February 1998; version 7.9, March 1998; version 7.9.1, April 1998, version 8.0, August 1998.

All versions distributed over the Internet.

15.

"OMNISOL-version 1.0," Gregory D. Hawkins, Daniel A. Liotard, Christopher J. Cramer, and Donald G. Truhlar, August 1997.

"OMNISOL-version 1.0.1," Gregory D. Hawkins, Daniel A. Liotard, Christopher J. Cramer, and Donald G. Truhlar, February 1998.

This program is licensed and distributed over the Internet: comp.chem.

16.

"AMSOLRATE-version 7.9.1," Yao-Yuan Chuang, Yi-Ping Liu, and Donald G. Truhlar, April 1998.

Same authors: version 8.0, August 1998; version 8.0.1, January 1999.

This program is licensed and distributed over the Internet: comp.chem.

17.

"GAMESOL-version 1.0," Jiabo Li, Gregory D. Hawkins, Daniel A. Liotard, Christopher J. Cramer, and Donald G. Truhlar, December 1997.

Same authors: version 1.1, March 1998; version 1.1.1, August 1998.

"GAMESOL-version 2.1," Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Yao-Yuan Chuang, Daniel A. Liotard, Daniel Rinaldi, Christopher J. Cramer, and Donald G. Truhlar, December 1997.

This program is licensed and distributed over the Internet: comp.chem.

18.

ZINDO, version 99.1, M. C. Zerner, J. E. Ridley,  A. D. Bacon,  W. D. Edwards, J. D. Head, J. McKelvey, J. C. Culberson,  P. Knappe,   M. G. Cory,  B. Weiner,  J. D. Baker, W. A. Parkinson,  D. Kannis, J. Yu,  N. Roesch, M. Kotzian, T. Tamm, M. M. Karelson, X. Zheng, G. Pearl, A. Broo, K. Albert, J. M. Cullen, C. J. Cramer, D. G. Truhlar, J. Li, G. D. Hawkins  and D. A. Liotard, July-Sept. 1999.
 
 

19.

ABCRATE


 
 

20.

CRATE
 
 

21.

TINKERATE
 
 

22.

MULTILEVEL, version 2.0, Jocelyn M. Rodgers, Benjamin J. Lynch, Patton L. Fast, Yao-Yuan Chuang, and Donald G. Truhlar
 
 

23.

TB
 
 

24.

EHT
 
 

Return to Other Publications

Return to the Top of Don Truhlar's Home Page