free chemist
of the hour:
Reinhard Maurer
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OS: Linux
License: Freeware. GPL
MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schroedinger equation. It runs on a wide range of architectures ranging from individual workstations to symmetric multiprocessors to massively parallel computers. Its design is object oriented, using the C++ programming language.
Capabilities
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 Moeller-Plesset perturbation theory energies and gradients.
Second order Moeller-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.
http://www.mpqc.org/
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