Distributed computer programs
Abbreviations for
distributors and distribution sites:
CCP6 Collaborative
Computational Project No. 6 on Heavy Particle Dynamics, Daresbury Laboratory,
comp.chem http://comp.chem.umn.edu
CPC Computer
Physics Communications Program Library, Department of Applied Mathematics and
Theoretical Physics, Queen's University,
http://cpc.cs.qub.ac.uk
EMSL Environmental
Molecular Sciences Laboratory,
Pacific Northwest Laboratory,
http://www.emsl.pnl.gov/docs/nwchem/
Makolab Makolab,
http://www.makolab.com/amsol/
METECC Methods
and Techniques in Computational Chemistry project, 1993-present, Club
Européen MOTECC,
MOTECC Modern
Techniques in Computational Chemistry project, 1989-91, IBM Corporation,
NRCC National
Resource for Computation in Chemistry,
OMG
QCPE Quantum
Chemistry Program Exchange,
http://qcpe.chem.indiana.edu/
Semichem Semichem,
Inc.,
www.sdsc http://www.sdsc.edu/Software/chemistry.html
Program versions:
For convenience
the first mention of a given program is bold.
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, Aug. 1972.
"NETIX," R. L. Smith and D. G. Truhlar, CPC Program Library catalogue no. AAGT, Aug. 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, Jan. 1975.
NETI/NETIX 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, Oct. 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 Communications 5, 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, Jan. 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,
distributed
as: CPC Program
Library catalogue no. AAJE;
and as: program
17 of the CCP6 program library.
DCS2 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 Communications 21, 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, Oct. 1997.
distributed as: CPC Program Library
program no. ADHL;
and at: comp.chem.
The program is described in "ABCRATE: A Program for the Calculation of Atom-Diatom Reaction Rates," B. C. Garrett, G. C. Lynch, T. C. Allison, and D. G. Truhlar, Computer Physics Communications 109, 47-54 (1998).
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, Aug. 1987.
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 a manual.
"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, Dec. 1990.
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, March 1992.
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, March 1992;
QCPE program 601, April 1992.
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, April 1993.
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, May 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, QCPE program 601-version 6.0, May 1994.
"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,
distributed at www.sdsc, Jan. 1995;
as QCPE program 601-version 6.5, April 1995;
and as CPC program library catalogue number ADBN, April 1995.
This version 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:
version 7.0, distributed at comp.chem, Aug. 1996,
and at www.sdsc, Sep. 1996;
version 7.1, distributed at comp.chem, 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
version 7.1.1, distributed at comp.chem, Mar. 1997
version 7.2, distributed at comp. chem, 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,
distributed at comp.chem, July 1997;
also available from QCPE as program 601-version 7.3.1, July 1997.
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, distributed at comp.chem,
version 7.4, Aug. 1997
version 7.4.1, Sep. 1997
version 7.4.2, Oct. 1997
version 7.4.3, Oct. 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, distributed at comp.chem,
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, distributed at comp.chem, 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, distributed at comp.chem,
version 8.1, May 1999
version 8.1.1, July 1999
version 8.1.2, Aug. 1999
version 8.2, Aug. 1999
version 8.4, Dec. 1999
"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, B. Lynch, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, distributed at comp.chem,
version 8.4.1, Mar. 2000
version 8.4.2, Oct.. 2000
"POLYRATE"-versions by J. C. Corchado, Y.-Y. Chuang, P. L. Fast, J. Villà, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, V. S. Melissas, B. J. Lynch, I. Rossi, E. L. Coitiño, A. Fernandez-Ramos, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, distributed at comp.chem,
version 8.5, Oct. 2000
version 8.5.1, Nov. 2000
"POLYRATE"-versions by J. C. Corchado, Y.-Y. Chuang, P. L. Fast, J. Villà, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, V. S. Melissas, B. J. Lynch, I. Rossi, E. L. Coitiño, A. Fernandez-Ramos, J. Pu, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, distributed at comp.chem,
version 8.6, Feb. 2001
version 8.6.1, Aug. 2001
version 8.7, Sep. 2001
version 8.7.1, Jan. 2002
version 8.7.2, Feb. 2002
"POLYRATE"-versions by J. C. Corchado, Y.-Y. Chuang, P. L. Fast, J. Villà, W.-P. Hu, Y.-P. Liu, G. C. Lynch, K. A. Nguyen, C. F. Jackels, V. S. Melissas, B. J. Lynch, I. Rossi, E. L. Coitiño, A. Fernandez-Ramos, J. Pu, T. V. Albu, R. Steckler, B. C. Garrett, A. D. Isaacson, and D. G. Truhlar, distributed at comp.chem,
version 8.9, May 2002
version 9.0, May 2002
version 9.1, July 2002
version 9.3, Nov. 2003
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. González-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, CPC Program Library catalogue no. ACLM. Oct. 1992.
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. Gonzàlez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75, 143-159 (1993).
"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, Apr. 1995,
and CPC catalog number ADBO, Apr. 1995.
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, distributed at comp.chem, Mar. 1997.
"MORATE," versions by Y.-Y. Chuang, P. L. Fast, W.-P. Hu, G. C. Lynch, Y.-P. Liu, and D. G. Truhlar, distributed at comp.chem,
version 7.3/P7.3-M5.05, June 1997
version 7.4/P7.4-M5.05, Aug. 1997
version 7.5/P7.4.1-M5.06, Sep. 1997
version 7.8/P7.8-M5.07
version 7.8.1/P7.8.1-M5.07, Feb. 1998
version 7.9/P7.9-M5.07, Mar. 1998
version 7.9.1/P7.9.1-M5.07, Apr. 1998
version 8.0/P8.0-M5.07, Aug. 1998
Version 8.1/P8.1-M5.07, July 1999
Version 8.1.1/P8.1.1-M5.07, July 1999
Version 8.1.2/P8.1.2-M5.07, Aug. 1999
Version 8.2/P8.2-M5.08, Oct. 1999
Version 8.3/P8.2-M5.09, Nov. 1999
Version 8.4/P8.4-M5.09, Dec. 1999
Version 8.5/P8.5.1-M5.09, Oct. 2000.
11. "AMSOL (version 1.0)," C. J. Cramer and D. G. Truhlar, QCPE program 606-original version, July 1991.
This program was announced in QCPE Bulletin 11, 57-58 (1991).
All versions of AMSOL are also described in a manual.
"AMSOL," versions by C. J. Cramer, G. C. Lynch, and D. G. Truhlar,
versions 3.0 and 3.0c, QCPE program 606-version 3.0, June 1992;
versions 3.0.1 and 3.0.1c, QCPE program 606-version 3.0.1, Sep. 1992;
versions 3.0.2 and 3.0.2c, QCPE program 606-version 3.0.2, Apr. 1993.
Versions 3.0 and 3.0c were announced in QCPE Bulletin 12, 62-63 (1992).
The manual for versions 3.0 and 3.0c are also available as University of Minnesota Supercomputing Institute Research Report UMSI 92/124, June 1992.
Versions 3.0.1 and 3.0.1c were announced in QCPE Bulletin 12, 77 (1992), but the announcement had a printer’s error. A corrected version of the announcement was published in QCPE Bulletin 13, 9-10 (1993).
"AMSOL," versions by C. J. Cramer, G. C. Lynch, G. D. Hawkins, D. G. Truhlar, and D. A. Liotard,
version 3.5, QCPE program 606-version 3.5, June 1993;
version 4.0, QCPE program 606-version 4.0, Nov. 1993;
version 4.1, QCPE program 606-version 4.1, June 1994.
Version 3.5 was announced in QCPE Bulletin 13, 55 (1993).
Version 4.0 was announced in QCPE Bulletin 13, 78 (1993).
"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, Aug. 1994.
This version was announced in QCPE Bulletin 14, 55-57 (1994).
"AMSOL," versions by C. J. Cramer, G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. G. Truhlar, and D. A. Liotard,
version 4.6, QCPE program 606-version 4.6, Aug. 1994;
version 5.0, QCPE program 606-version 5.0, Apr. 1995.
Version 5.0 was announced in QCPE Bulletin 15, 41-43 (1995).
"AMSOL," versions by G. D. Hawkins, G. C. Lynch, D. J. Giesen, I. Rossi, J. W. Storer, D. A. Liotard, C. J. Cramer, and D. G. Truhlar,
version 5.2.1, QCPE program 606-version 5.2.1, Oct. 1995;
version 5.3.1, QCPE program 606-version 5.3.1, Dec. 1995;
version 5.4, QCPE program 606-version 5.4, Dec. 1995;
version 5.4.1, QCPE program 606-version 5.4.1, Sep. 1996;
Version 5.2.1 was announced in QCPE Bulletin 15, 77-79 (1995).
Version 5.4 was announced in QCPE Bulletin 16, 11-13 (1996).
"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,
distributed by OMG, Sep. 1997,
and by Makolab, Oct. 1997.
"AMSOL," versions by 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,
version 6.5, distributed by OMG, Feb. 1998;
version 6.5.1, distributed by OMG, Feb. 1998,
and by Makolab, Apr. 1998,
and at comp.chem, Apr. 1998;
version 6.5.2, distributed at comp.chem, July 1998,
and by OMG. Aug. 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,
distributed by OMG, Oct. 1998,
distributed by Makolab, Nov. 1998
distributed at comp.chem, Nov. 1998,
and distributed by Semichem, Mar. 1999.
"AMSOL," versions by 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, distributed at comp.chem,
version 6.6, Dec. 1999
version 6.7, Sept. 2001
version 6.7.1, Oct. 2001
version 6.7.2, Jan. 2002
"AMSOL," versions by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, T. Zhu, J. D. Thompson, P. Winget, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, distributed at comp.chem,
version 6.8, Sept. 2002
version 6.8.1, Mar. 2003
version 6.9, Mar. 2003
"AMSOL-version 7.0," G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, T. Zhu, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, distributed at comp.chem, March 2003
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 a manual.
"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 Aug. 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, Apr. 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. Li, C. J. Cramer, and D. G. Truhlar
5.09mn 10/99 comp.chem. J.
J. P. Stewart,
5.010mn 11/03 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
14. GAUSSRATE
version date distribution authors
7.1 3/97 comp.chem J. C. Corchado, Y.-Y. Chuang, E. L. Coitiño, and D. G. Truhlar
7.1.1 3/97 comp.chem "
7.2 4/97 comp.chem "
7.3 7/97 comp.chem "
7.4 9/97 comp.chem "
7.4.1 9/97 comp.chem "
7.8 12/97 comp.chem "
7.8.1 2/98 comp.chem "
7.9 3/98 comp.chem "
7.9.1 4/98 comp.chem "
8.0 8/98 comp.chem "
8.4 12/99 comp.chem "
8.5 10/00 comp.chem "
8.6 11/00 comp.chem "
8.7 10/01 comp.chem "
8.9 5/02 comp.chem "
9.0 5/02 comp.chem "
9.1 7/03 comp.chem "
15. OMNISOL
version date distribution authors
1.0 8/97 comp.chem G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
1.0.1 2/98 comp.chem "
1.1 10/03 comp.chem G. D. Hawkins, B. J. Lynch, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
16. GAMESOL
version date distribution authors
1.0 12/97 comp.chem J. Li, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
1.1 3/98 comp.chem "
1.1.1 8/99 comp.chem "
2.0 10/98 comp.chem J. Li, T. Zhu, G. D. Hawkins, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
2.1 1/99 comp.chem J. Li, T. Zhu, G. D. Hawkins, Y.-Y. Chuang, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
2.2 4/99 comp.chem "
2.2.1 4/99 comp.chem J. Li, T. Zhu, G. D. Hawkins, Y.-Y. Chuang, P. L. Fast, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
2.2.2 5/99 comp.chem "
2.2.3 7/99 comp.chem "
2.2.4 8/99 comp.chem "
3.0 2/01 comp.chem J. D. Xidos, J. Li, T. Zhu, G. D. Hawkins, Y.-Y. Chuang, P. L. Fast, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
3.1 8/02 comp.chem J. D. Xidos, J. Li, T. Zhu, G. D. Hawkins, J. D. Thompson, Y.-Y. Chuang, P. L. Fast, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
3.9 4/03 comp.chem "
GAMESSPLUS
version date distribution authors
4.0 9/03 comp.chem J. D. Xidos, J. Li, T. Zhu, G. D. Hawkins, J. D. Thompson, Y.-Y. Chuang, P. L. Fast, D. A. Liotard, D. Rinaldi, C. J. Cramer, and D. G. Truhlar
17. AMSOLRATE
version date distribution authors
7.9.1 4/98 comp.chem Y.-Y. Chuang, Y.-P. Liu, and D. G. Truhlar
8.0 8/98 comp.chem "
8.0.1 1/99 comp.chem "
8.2 8/99 comp.chem "
8.5 1/00 comp.chem "
8.6 10/00 comp.chem.. "
18. HONDO/S
version date distribution authors
1.0 6/99 comp.chem J. Li, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
1.0.1 5/00 comp.chem J. Xidos, J. Li, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
2.0 6/00 comp.chem "
3.0 5/01 comp.chem J. Xidos, J. Thompson, J. Li, G. D. Hawkins, D. Rinaldi, T. Zhu, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
3.1 5/01 comp.chem J. 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
3.1.1 6/01 comp.chem. "
3.2 6/01 comp.chem. "
3.3 6/01 comp.chem J. Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, Y. Volobuev, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
3.3.1 8/01 comp.chem. "
3.4 8/01 comp.chem. "
3.4.1 7/02 comp.chem. "
3.5 3/02 comp.chem. "
4.0 4/02 comp.chem H. Nakamura, J. Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, Y. Volobuev, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
4.1 8/02 comp.chem. "
4.2 9/02 comp.chem "
4.3 1/03 comp.chem "
HONDOPLUS
version date distribution authors
4.3 4/03 comp.chem H. Nakamura, J. Xidos, J. Thompson, G. D. Hawkins, J. Li, T. Zhu, B. J. Lynch, Y. Volobuev, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar
4.4 8/03 comp.chem "
19. 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, Sep. 1999.
20. GAMESOLRATE
version date distribution authors
8.1.1 7/99 comp.chem Y.-Y. Chuang, J. C. Corchado, and D. G. Truhlar
8.1.2 8/99 comp.chem "
8.2 9/99 comp.chem "
8.4 12/99 comp.chem "
8.5 10/00 comp.chem "
GAMESSPLUSRATE
version date distribution authors
TBA in prep. comp.chem J. Pu, Y.-Y. Chuang, J. C. Corchado, and D. G. Truhlar
21. TINKERATE
version date distribution authors
8.4 12/99 comp.chem J. C. Corchado, Y. Kim, J. Villa, J. Xing, and D. G. Truhlar
8.4.1 2/00 comp.chem "
8.5 11/00 comp.chem. J. C. Corchado, Y. Kim, J. Villa, J. Xing, and D. G. Truhlar
MC-TINKERATE
version date distribution authors
8.8 3/02 comp.chem T. V. Albu, J. C. Corchado, Y. Kim, J. Villa, J. Xing, and D. G. Truhlar
9.1 12/03 comp.chem T. V. Albu, J. C. Corchado, Y. Kim, J. Villa, J. Xing, H. Lin, and D. G. Truhlar
22. MULTILEVEL
version date distribution authors
1.0 3/00 comp.chem J. M. Rodgers, B. J. Lynch, P. L. Fast, Y.-Y. Chuang, and D. G. Truhlar
2.0 4/00 comp.chem "
2.1 8/00 comp.chem "
2.1.1 11/00 comp.chem J. M. Rodgers, B. J. Lynch, P. L. Fast, Y.-Y. Chuang, J. Pu, and D. G. Truhlar
2.2 2/01 comp.chem "
2.3 5/01 comp.chem "
2.4 2/02 comp.chem. "
2.5 7/02 comp.chem. J. M. Rodgers, B. J. Lynch, P. L. Fast, Y. Zhao, J. Pu, Y. -Y. Chuang, and D. G. Truhlar
2.5.1 7/02 comp.chem. "
3.0 8/02 comp.chem. "
3.0.1 8/02 comp.chem. "
3.1 9/03 comp.chem. "
23. CRATE
version date distribution authors
8.1.1 12/99 comp.chem C. Alhambra, J. C. Corchado, M. L. Sanchez, J. Villa, J. Gao, and D. G. Truhlar
9.0 2/03 comp.chem M. Garcia-Viloca, C. Alhambra, J. C. Corchado, M. L. Sanchez, J. Villa, J. Gao, and D. G. Truhlar
24. EHT
version date distribution authors
1.0 4/00 comp.chem T. Liu and D. G. Truhlar
25. TB
version date distribution authors
1.0 4/00 comp.chem T. Liu and D. G. Truhlar
26. MC-TINKER
version date distribution authors
1.0 3/02 comp.chem T. V. Albu, J. C. Corchado, Y. Kim, J. Villa, J. Xing, and D. G. Truhlar
1.0.1 12/03 comp.chem T. V. Albu, J. C. Corchado, Y. Kim, J. Villa, J. Xing, H. Lin, and D. G. Truhlar
27. DIRDYVTST
version date distribution authors
1.0 5/02 comp.chem B. C. Garrett, Y.-Y. Chuang , D. G. Truhlar, R. A. Kendall, B. C. Garrett, and T. L. Windus
See http://www.emsl.pnl.gov/docs/nwchem/doc/user/node39.html#SECTION37.2