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 Application Catalog |
MPQC (Massively Parallel Quantum Chemistry)
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MPQC (Massively Parallel Quantum Chemistry) computes properties of atoms and molecules from first principles using the time independent Schrödinger equation and is designed to run on a variety of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. It's capabilities include: Closed shell, unrestricted and general restricted open shell Hartree-Fock and Density Function Theory, second-order open-shell perturbation theory and Z-averaged perturbation theory energies, second-order closed-shell Møller-Plesset perturbation theory energies and gradients, and includes robust internal coordinate geometry optimization that efficiently optimizes molecules with many degrees of freedom..
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Category: Life Sciences
Sub Category: Quantum Chemistry
Publisher: Limit Point Systems, Edward Valeev and others
Date Published: March 22, 2006
Version: 2.3.1
Pricing:
License: Free
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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- Object-oriented C++ design.
- Robust internal coordinate geometry optimizer efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled.
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Description |
MPQC (Massively Parallel Quantum Chemistry) computes properties of atoms and molecules from first principles using the time independent Schrödinger equation and is designed to run on a variety of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. It's capabilities include: Closed shell, unrestricted and general restricted open shell Hartree-Fock and Density Function Theory, second-order open-shell perturbation theory and Z-averaged perturbation theory energies, second-order closed-shell Møller-Plesset perturbation theory energies and gradients, and includes robust internal coordinate geometry optimization that efficiently optimizes molecules with many degrees of freedom. |
Technical Information |
Developer Web Page |
Publisher Information |
Limit Point Systems, Edward Valeev and others
The Massively Parallel Quantum Chemistry Program |
Pricing and Payment Information |
License: Free
Order Information: N/A |
Support: |
Mailing List Support
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Phone Support: N/A |
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