Spartan 5.1 User's Guide

Preface

This guide is a general reference to the Spartan molecular modeling program. It is divided into eleven sections and several appendices:

Section 1 provides a brief overview of Spartan, including a discussion of the program's overall design and designation of its present capabilities and limitations.

Section 2 outlines the general operating features of Spartan's graphical user interface.

Sections 3 to 10 describe the various features and functions available via the menus incorporated in Spartan's graphical user interface. The focus is on graphical input and manipulation of structure, input of other required information, including task, level of calculation, and execution and text output options, as well as input required to specify properties and graphical output.

Section 11 describes the handling of lists of molecules in Spartan, and outlines use of Spartan's spreadsheet for data analyses and plotting.

Appendix A provides the correct citation for Spartan.

Appendix B lists utility files, files used to supply defaults for aspects of the graphical user interface, and additional help files associated with Spartan.

Appendix C defines units used in Spartan's compute modules and provides unit conversions.

This guide does not provide illustrative examples or examples of actual Spartan applications. These may be found in two separate publications: A Spartan Tutorial1 and A Guide to Graphical Models and Graphical Modeling in Spartan.2 Also, no information regarding the molecular mechanics or quantum chemical methods implemented in Spartan, or regarding strategies for combining the different methods to achieve a specific goal, has been furnished. This is provided in A Guide to Molecular Mechanics and Molecular Orbital Calculations in Spartan,3 A Guide to Density Functional Calculations in Spartan,4 and Practical Strategies for Electronic Structure Calculations.5


1 W.J. Hehre, W.W. Huang, P.E. Klunzinger, B.J. Deppmeier and A.J. Driessen, A Spartan Tutorial, Wavefunction, Inc., Irvine, CA, 1997.

2 W.J. Hehre, W.W. Huang and J.E. Nelson, A Guide to Graphical Models and Graphical Modeling in Spartan, Wavefunction, Inc., Irvine, CA, 1997.

3 W.J. Hehre, J.Yu and P.E. Klunzinger, A Guide to Molecular Mechanics and Molecular Orbital Calculations in Spartan, Wavefunction, Inc., Irvine, CA, 1997.

4 W.J. Hehre and L. Lou, A Guide to Density Functional Calculations in Spartan, Wavefunction, Inc., Irvine, CA, 1997.

5 W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, CA, 1995.


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