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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

Home Site:

Source Code Availability:   No

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   ??

Targeted Platforms:

UNIX, Linux

Software/Hardware Requirements:


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