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| Chemistry, Biology & Related
The Q-Chem system brings together a variety of advanced computational methods and tools in an
integrated ab initio software package. Q-Chem is the first commercially available quantum chemistry
program that is capable of treating large molecules in a practical amount of time, extending the boundaries
of application with each new release.
A few new features at a glance
- Analytic Hessians for Hartree-Fock theory
- Faster and more extensive analytic gradients for SCF and MP2 theory
- Chemical Solvent Models from ChemSol
- Seamless interface to Natural Bond Orbital (NBO) package, version 4.0
- EDF1 hybrid functional (postscript file, 95KB)
- Dramatically improved performance for several methods
- Extensive users manual
- New and improved text-based input mechanism
- Increased robustness for several features
- Platform and user-specific program customization facilities
- New package-based pricing options for academic customers
Current Version: 1.1
License Type: Commercial
Source Code Availability: No
Available Binary Packages:
- Debian Package: No
- RedHat RPM Package: No
- Other Packages: ??
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