Spartan (chemistry software)

Spartan
Developer(s)Wavefunction, Inc.[1] & Q-Chem
Initial release1991 (1991)
Stable release
1.2.0 / 14 May 2024
Written inC, C++, Fortran, Qt
Operating systemWindows, Mac OS X, Linux
Platformx86-64
Available inEnglish
TypeMolecular modelling, computational chemistry
LicenseProprietary commercial software
Websitewww.wavefun.com

Spartan is a molecular modelling and computational chemistry application from Wavefunction.[2] It contains code for molecular mechanics, semi-empirical methods, ab initio models,[3] density functional models,[4] post-Hartree–Fock models,[5] thermochemical recipes including G3(MP2)[6] and T1,[7] and machine learning models like corrected MMFF[8] and Est. Density Functional.[9] Quantum chemistry calculations in Spartan are powered by Q-Chem.[10]

Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Molecular mechanics calculations on complex molecules are common in the chemical community. Quantum chemical calculations, including Hartree–Fock method molecular orbital calculations, but especially calculations that include electronic correlation, are more time-consuming in comparison.

Quantum chemical calculations are also called upon to furnish information about mechanisms and product distributions of chemical reactions, either directly by calculations on transition states, or based on Hammond's postulate,[11] by modeling the steric and electronic demands of the reactants. Quantitative calculations, leading directly to information about the geometries of transition states, and about reaction mechanisms in general, are increasingly common, while qualitative models are still needed for systems that are too large to be subjected to more rigorous treatments. Quantum chemical calculations can supply information to complement existing experimental data or replace it altogether, for example, atomic charges for quantitative structure-activity relationship (QSAR)[12] analyses, and intermolecular potentials for molecular mechanics and molecular dynamics calculations.

Spartan applies computational chemistry methods (theoretical models) to many standard tasks that provide calculated data applicable to the determination of molecular shape conformation, structure (equilibrium and transition state geometry), NMR[13], IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.

  1. ^ Wavefunction, Inc.
  2. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, Spartan
  3. ^ Hehre, Warren J.; Leo Radom; Paul v.R. Schleyer; John A. Pople (1986). Ab initio molecular orbital theory. John Wiley & Sons. ISBN 0-471-81241-2.
  4. ^ Hohenberg, Pierre; Walter Kohn (1964). "Inhomogeneous electron gas". Physical Review. 136 (3B): B864 – B871. Bibcode:1964PhRv..136..864H. doi:10.1103/PhysRev.136.B864.
  5. ^ Cramer, Christopher J. (2002). Essentials of Computational Chemistry. John Wiley & Sons. ISBN 978-0-470-09182-1.
  6. ^ Larry A. Curtiss; Paul C. Redfern; Krishnan Raghavachari; Vitaly Rassolov & John A. Pople (1998). "Gaussian-3 theory using reduced Møller-Plesset order". The Journal of Chemical Physics. 110 (10). The American Institute of Physics: 4703–4710. Bibcode:1999JChPh.110.4703C. doi:10.1063/1.478385.
  7. ^ Ohlinger, William S.; Philip E. Klunzinger; Bernard J. Deppmeier; Warren J. Hehre (2009). "Efficient Calculation of Heats of Formation". The Journal of Physical Chemistry A. 113 (10). ACS Publications: 2165–2175. Bibcode:2009JPCA..113.2165O. doi:10.1021/jp810144q. PMID 19222177.
  8. ^ Hehre, Thomas; Philip E. Klunzinger; Bernard Deppmeier; William Ohlinger; Warren J. Hehre (2025). "Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules". The Journal of Computational Chemistry. 46 (1). John Wiley & Sons: e70016. doi:10.1002/jcc.70016. PMID 39757343.
  9. ^ Hehre, Thomas; Philip E. Klunzinger; Bernard Deppmeier; William Ohlinger; Warren J. Hehre (2025). "Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a Neural Net Starting from Merck Molecular Force Field (MMFF) Molecular Mechanics Geometries". Journal of Chemical Information and Modeling. Articles ASAP. ACS Publications. doi:10.1021/acs.jcim.4c01898. PMID 39961016.
  10. ^ Krylov, Anna I.; Gill, Peter M.W. (2013). "Q-Chem: an engine for innovation". Wiley Interdisciplinary Reviews: Computational Molecular Science. 3 (3): 317–326. doi:10.1002/wcms.1122. S2CID 16713704.
  11. ^ Hammond, G. S. (1955). "A Correlation of Reaction Rates". Journal of the American Chemical Society. 77 (2). ACS Publications: 334–338. doi:10.1021/ja01607a027.
  12. ^ Leach, Andrew R. (2001). Molecular modelling: principles and applications. Englewood Cliffs, N.J: Prentice Hall. ISBN 0-582-38210-6.
  13. ^ Warren Hehre; Philip Klunzinger; Bernard Deppmeier; Andy Driessen; Noritaka Uchida; Masaru Hashimoto; Eri Fukushi & Yusuke Takata (2019). "Efficient Protocol for Accurately Calculating 13C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations". Journal of Natural Products. 82 (8). ACS Publications: 2299–2306. doi:10.1021/acs.jnatprod.9b00603. PMID 31322872.
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