Spartan
Developer(s)Wavefunction, Inc.[1] & Q-Chem
Initial release1991; 31 years ago (1991)
Stable release
Spartan'20 v.1.1 / 2021; 1 year ago (2021)
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] and thermochemical recipes including G3(MP2)[6] and T1.[7] Quantum chemistry calculations in Spartan are powered by Q-Chem.[8]

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,[9] 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)[10] 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, IR, Raman, and UV-visible spectra, molecular (and atomic) properties, reactivity, and selectivity.

Computational abilities

This software provides the molecular mechanics, Merck Molecular Force Field (MMFF),[11] (for validation test suite), MMFF with extensions, and SYBYL,[12] force fields calculation, Semi-empirical calculations, MNDO/MNDO(D),[13] Austin Model 1 (AM1),[14] PM3,[15][16][17][18] Recife Model 1 (RM1)[19] PM6.[20]

The calculated T1[7] heat of formation (y axis) relative to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database[30] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.
The calculated T1[7] heat of formation (y axis) relative to the experimental heat of formation (x axis) for a set of >1800 diverse organic molecules from the NIST thermochemical database[30] with mean absolute and RMS errors of 8.5 and 11.5 kJ/mol, respectively.

Tasks performed

Available computational models provide molecular, thermodynamic, QSAR, atomic, graphical, and spectral properties. A calculation dialogue provides access to the following computational tasks:

Graphical user interface

The software contains an integrated graphical user interface. Touch screen operations are supported for Windows 7 and 8 devices. Construction of molecules in 3D is facilitated with molecule builders (included are organic, inorganic, peptide, nucleotide, and substituent builders). 2D construction is supported for organic molecules with a 2D sketch palette. The Windows version interface can access ChemDraw; which versions 9.0 or later may also be used for molecule building in 2D. A calculations dialogue is used for specification of task and computational method. Data from calculations are displayed in dialogues, or as text output. Additional data analysis, including linear regression, is possible from an internal spreadsheet.[71]

Graphical models

A cut-away view of the electrostatic potential map of fullerene (C60), the blue area inside the molecule is an area of positive charge (relative to the superstructure, providing a pictorial explanation for fullerene's ability to encapsulate negatively charged species).
A cut-away view of the electrostatic potential map of fullerene (C60), the blue area inside the molecule is an area of positive charge (relative to the superstructure, providing a pictorial explanation for fullerene's ability to encapsulate negatively charged species).

Graphical models, especially molecular orbitals, electron density, and electrostatic potential maps, are a routine means of molecular visualization in chemistry education.[73][74][75][76][77]

Spectral calculations

The calculated (DFT/EDF2/6-31G*) IR spectra (red), scaled and optimized to the experimental FT-IR spectra (blue) of phenyl 9-acridinecarboxylate (below).
The calculated (DFT/EDF2/6-31G*) IR spectra (red), scaled and optimized to the experimental FT-IR spectra (blue) of phenyl 9-acridinecarboxylate (below).
2D rendering
3D rendering
The molecule phenyl 9-acridinecarboxylate.

Available spectra data and plots for:

Experimental spectra may be imported for comparison with calculated spectra: IR and UV/vis spectra in Joint Committee on Atomic and Molecular Physical Data (JCAMP)[86] (.dx) format and NMR spectra in Chemical Markup Language (.cml) format. Access to public domain spectral databases is available for IR, NMR, and UV/vis spectra.

Databases

Spartan accesses several external databases.

Major release history

Windows, Macintosh, Linux versions

See also

References

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  2. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.1.6 pg 330, Spartan
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  51. ^ C. David Sherrill; Anna I. Krylov; Edward F. C. Byrd & Martin Head-Gordon (1998). "Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O+
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  62. ^ Robert A. Distasio J.R.; Ryan P. Steele; Young Min Rhee; Yihan Shao & Martin Head-Gordon (2007). "An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis". Journal of Computational Chemistry. 28 (5): 839–856. doi:10.1002/jcc.20604. PMID 17219361. S2CID 8438511.
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