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 Application Catalog |
Q-Chem
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Q-Chem is a comprehensive ab initio quantum chemistry package designed for problems of all sizes.
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Category: Life Sciences
Sub Category: Computational Chemistry
Publisher: Q-Chem, Inc.
Date Published: March 2007
Version: 3.1
Pricing: License: Q-Chem, Inc.
Runtime: $1/CPU-hr.
What is a CPU-hr.?
A CPU-hr. is the aggregate CPU time spent across all machines, rounded up to the nearest hour (e.g., a task running on 1,000 CPUs for one minute = 1,000 CPU minutes or approximately 17 CPU hours, costing you only $17).
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Key Features
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- M05 and M06 suites of meta-GGA functionals for more accurate predictions of various types of reactions and systems.
- Faster correlated excited state method: RI-CIS(D).
- Wave function based treatments of electron correlation.
- Ground state self-consistent field methods.
- Excited state optimization and vibrational analysis.
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Description |
Quantum chemistry methods have proven invaluable for studying chemical and physical properties of molecules. The Q-Chem system brings together a variety of advanced computational methods and tools in an integrated ab initio software package, greatly improving the speed and accuracy of calculations being performed. In addition, Q-Chem will accommodate far large molecular structures than previously possible and with no loss in accuracy, thereby bringing the power of quantum chemistry to critical research pro jects for which this tool was previously unavailable.
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Technical Information |
The system software required to run Q-Chem on your platform is minimal, and includes:
- A suitable operating system.
- Runtime libraries (usually provided with your operating system).
- Perl, version 5.
- BLAS and LAPACK libraries.
- Vendor implementation of MPI or MPICH libraries (parallel version only).
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Publisher Information |
Q-Chem, Inc.
The Design Center, Suite 690
5001 Baum Blvd.
Pittsburgh, PA 15213
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Pricing and Payment Information |
License: Q-Chem, Inc.
Order Information
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Support: |
Email support
Phone support: (412) 687-0695
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