MPQC (Massively Parallel Quantum Chemistry Program) computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
It also includes an internal coordinate geometry optimizer.
The software is released under an open source license.
Key Features
- Object-oriented design.
- Parallel processing.
- Closed shell, unrestricted and general restricted open shell Hartree-Fock energies and gradients.
- Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients.
- Second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies.
- Second order closed shell Møller-Plesset perturbation theory energies and gradients.
- Second order Møller-Plesset perturbation theory including an R12 correlation factor using an auxilary basis set [(ABS) MP2-R12]. Energies of closed-shell systems are supported.
- Robust internal coordinate geometry optimizer that efficiently optimizes molecules with many degrees of freedom. Nearly arbitrary internal coordinate constraints can be handled.
Website: www.mpqc.org
Support: Documentation, GitHub Code Repository
Developer: Curtis Janssen
License: GNU Lesser General Public License
MPQC is written in C++. Learn C++ with our recommended free books and free tutorials.
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