Q-Chem

A quantum leap into the future of chemistry
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Q-Chem, Inc. is based in Pittsburgh, Pennsylvania and was founded in March 1993. The three directors, Dr. Benny Johnson, Dr. Peter Gill and Dr. Martin Head-Gordon, are quantum chemistry software developers who have created the first commercially available program that is capable of analyzing large molecular structures over 10 times faster than conventional technology. The mission of Q-Chem, Inc. is to develop, distribute, and support innovative quantum chemistry software for industrial, government, and academic researchers in the chemical, petrochemical, biochemical, pharmaceutical, and materials sciences.

In order to create this breakthrough technology, the three directors of Q-Chem, Inc. needed to accomplish the very difficult task of starting over, building entirely new methodologies from the ground up. Since 1993, Johnson, Gill, and Head-Gordon and their research groups have devoted roughly 20 man-years to the development of the Q-Chem product. Prior to Q-Chem, these world-leading scientists had already proven their ability to create successful commercial software by developing and implementing methods which are the most widely used in the Gaussian program. Users of quantum chemistry programs the world over have expressed a need for more advanced capabilities to solve their more complex problems. The Q-Chem, Inc. founders are confident that Q-Chem (also the name of the program) will become the leading quantum chemistry software program and will open entirely new markets within the next five years. Q-Chem, Inc. is positioning itself to become the new leading quantum chemistry software developer.

Go to: Q-Chem Home

Q-Chem, the Program

Q-Chem incorporates the following features:

  • Automated Geometry and Transition Structure Optimization
  • Vibrational Spectra
  • Electronic Excitation Spectra
  • Electrostatic Potentials
  • Molecular Orbital and Density Plotting
  • Multipole Moments
  • Attachment-Detachment Analysis for Excited States
  • Geometry Optimization in the Presence of Fixed Point Charges
    • Q-Chem employs the following theoretical methods:
  • Hartree-Fock Theory
  • Local and Gradient-Corrected Density Functional Theory
  • Hybrid HF-DFT Methods
  • Continuous Fast Multipole Method (CFMM) for Very Large DFT Calculations
  • MP2 Perturbation Theory
  • CIS, XCIS and CIS(D) Methods for Excited States
    • Q-Chem runs on the following hardware platforms:
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