| Chapter 13. Other Ab Initio Quantum Chemistry Packages. | ||
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| Chapter 13. Other Ab Initio Quantum Chemistry Packages. | ||
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Table of Contents
![[Note]](images/note.png) | Development note |
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Development of this chapter has been postponed. | |
GAMESS-UK
The last build date for MOPAC7 was Sun 27 Apr 1997 08:56:19, and thus does not appear to be under active development. The build description is:
This is the Linux adaptation of the public domain version of MOPAC7. Size: max. 60 heavy + 60 hydrogen atoms, requires 80 Mbyte (RAM+swap) MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. The semi-empirical Hamiltonians MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry. Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location routine and two transition state optimizing routines are available. | ||
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The commercial version of this package is Mopac 2002.
The program description reads:
The NWChem source code tree current release is version 4.5. NWChem is available free of charge, subject to the terms and conditions of the EMSL Software User Agreement. In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated with. We can not accept User Agreements from students or post docs. NWChem is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling and Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project. | ||
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The program description reads:
Accelrys provides all of the recognized quantum chemistry methods, including density-functional, Hartree Fock ab initio, and semi-empirical theories, within the Insight II user interface. These methods provide a unique insight into reactivity, thermochemistry, and molecular structure and properties. Together, they provide a powerful, integrated suite of tools- with many common set-up and analysis features.
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| Chapter 12. The ABINIT software project. |  | Appendix A. Notations and conventions used in molecular spectroscopy. |