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Technical Information about Q-Chem

Q-Chem provides users with a wide array of technical support materials.

Q-Chem User's Guide: 4.4(HTML), 4.4(PDF)
4.3(HTML), 4.3(PDF), 4.2, 4.1, 4.0
3.2, 3.1, 3.0
2.1, 2.0.
Fully integrated graphic interface molecular builder, input generator, contextual help, and visualization toolkit:

IQmol IQMol

Third Party Graphic Software Alternatives: Avogadro, WebMO, MolDen, JMol
Supported Platforms: 4.2, 4.1, 4, 3.2, 3.1, 3.0.

Program Citation:


4.2, 4.1, 4, 3.0, 2.1 & 2.0.

Publications citing Q-Chem

Q-Chem Installation Assistance: Windows Installation: Q-Chem and IQmol
Linux and Mac Installation Guide
Linux and Mac Step-by-Step Installation Guide
Q-Chem Package Update & Maintenance: Updating to the latest distribution; re-generating and submitting license data; receiving updates through Linux's cron
Q-Chem README files:
Parallel environment
Running with batch systems
Running on Sun Grid
Licenses for clusters
Q-Chem Sample Output Comparison Utility
Update to the latest binary

Q-Chem's YouTube Tutorial files:

If you cannot access YouTube files,
you can view our MP4s here.

Q-Chem Webinar 25: "New Approaches to Excited State Quantum Chemistry of Extended Aggregates Based on a Molecular Exciton Model" Presenter: Adrian Morrison, Ohio State University

Q-Chem Webinar 24: "New density functionals in Q-Chem 4.4: What is the best available density functional for non-covalent interactions, thermochemistry and barrier heights?" Presenter: Prof. Martin Head-Gordon, University of California at Berkeley

Q-Chem Webinar 23: "New Features of Q-Chem 4.4" Presenter: Dr. Evgeny Epifanovsky, Q-Chem, Inc.

Q-Chem Webinar 22: "Constrained density functional theory (CDFT)" Presenter: Prof. Troy Van Voorhis and Michael Mavros, Massachusetts Institute of Technology

Q-Chem Webinar 21: "TAO-DFT and its applications to zigzag graphene nanoribbons" Presented by Dr. Jeng-da Chai, National Taiwan University

Q-Chem Webinar 20: "Combinatorial design of new density functionals using a 'survival of the most transferable' approach" Presented by Prof. Martin Head-Gordon, University of California at Berkeley

Q-Chem Webinar 19: "Accurate & Efficient Calculation of Non-Covalent Interactions using XSAPT" Presented by Prof. John Herbert, Ohio State University

Q-Chem Webinar 18: "Electron and Energy Transfer in Molecules" Presented by Dr. Joseph Subotnik, University off Pennsylvania.

Q-Chem Webinar 17: "Q-Chem 4.2: An Engine for Innovation" Presented by four key developers of Q-Chem, Prof. Anna Krylov, Prof Daniel Lambrecht, Prof. John Herbert and Dr. Zhengting Gan.

Q-Chem Webinar 16: "ADC in Q-Chem: A Versatile Module for Excited, Ionized and Electron-Attached States" Presentation by Dr. Andreas Dreuw, University of Heidelberg

Q-Chem Webinar 15: "Exploring Reaction Pathways using QM/MM Free Energy Simulations with Q-Chem and CHARMM: Application to Biochemical Reactions" presented by Dr. Abir Ganguly, University of Illinois at Urbana-Champaign.

Q-Chem Webinar 14: "Beyond Critical Points: Ab initio dynamics and sampling in Q-Chem" presented by Prof. Ryan P. Steele, University of Utah.

Q-Chem Webinar 13: "Studying X-ray Absorption Spectroscopy With Q-Chem" Presented by Prof. Nick Besley, University of Nottingham

Q-Chem Webinar 12: Prof. Martin Head-Gordon presents "What's New in Q-Chem"

Q-Chem Webinar 11: "Tune your range separated hybrid and breathe life into your orbital energies" Presented by Prof. Roi Baer, Hebrew University of Jerusalem, and Dr. Tamar Stein, Rice University

Q-Chem Webinar 10: "Free Ride Through Some Aspects of Density Functional Theory" presented by Dr. Emil Proynov, Senior Scientist at Q-Chem

Q-Chem Webinar 9: "The Q-Chem/Charmm Interface for QM/MM Studies" presented by Dr. Lee Woodcock

Q-Chem Webinar 8: "An Overview of the Minnesota Exchange-Correlation Funcationals for DFT Calculations with Q-Chem" presented by Dr. Roberto Peverati, University of California at Berkeley

Q-Chem Webinar 7: "MP2 Methods in the Q-Chem Software Package" presented by Prof. Daniel Lambrecht

Q-Chem Webinar 6: "The Electronic Couplings in Electron Transfer and Excitation Energy Transfer" presented by Prof. Cherri Hsu

Q-Chem Webinar 5: "The Harvard Clean Energy Project" presented by Prof. Alán Aspuru-Guzik

Q-Chem Webinar 4: "Exploring Solvation Effects with Polarizable Continuum Solvation Models" presented by Prof. John Herbert

Q-Chem Webinar 3: "Studying excited states and open-shell species with Q-Chem" presented by Prof. Anna Krylov

Q-Chem Webinar 2: "Using the IQmol Interface to Q-Chem" presented by Dr. Andrew Gilbert

Q-Chem Webinar 1: "Exploring Reaction Paths Using the Freezing String Method" presented by Prof. Martin Head-Gordon

Technical support: Email: support@q-chem.com
Phone: (412) 687-0695
Skype: qchemsupport
Other resources: iOpenShell electronic structure forum maintained at USC