MPQC 2.3.0 review
DownloadMPQC is the Massively Parallel Quantum Chemistry Program.
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MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schr?dinger 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.
Here are some key features of "MPQC":
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 M?ller-Plesset perturbation theory energies and gradients.
Second order M?ller-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.
What's New:
Common Component Architecture interfaces for energies and integrals are now available.
Updated to a more recent version of the EMSL basis sets. This will change results in many cases.
Polarization consistent basis sets added.
Test suite inputs and results have been moved from a separate file into the main release.
"make" targets are now available to automatically check results.
"mpqcrun" can be used to simply starting MPQC runs, particulary parallel runs.
Complementary Auxiliary Basis Set (CABS) version of the MP2-R12 method [see Chem. Phys. Lett. 395, 190 (2004)].
MP2-R12/A' method with split virtual space (virtual orbitals constructed from a separate Gaussian basis).
Novel Brillouin condition-free versions of the MP2-R12/A' method.
A new exception infrastructure has been added.
Numerous numerical improvements, compiler bug work-arounds, and bug fixes.
Checkpoint files made with earlier versions of MPQC utilizing more than one processor will not work 2.3.0 or later versions.
MPQC 2.3.0 keywords