MPQC

MPQC is a cutting-edge software program that specializes in Massively Parallel Quantum Chemistry. This program uses the time-independent Schrödinger equation to calculate properties of atoms and molecules from first principles. What sets this software apart is its ability to run on a wide range of architectures, from individual workstations to symmetric multiprocessors to massively parallel computers.

MPQC is designed using object-oriented programming and written in C++. It features an exceptional range of functions that allow users to perform a vast variety of tasks. Among its key features are:

- Availability of closed shell, general, and unrestricted open-shell Hartree-Fock gradients and energies
- Density functional theory energies and gradients for closed shell, unrestricted, and general restricted open shell
- Second-order open-shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies
- Energy and gradient calculations according to second-order closed shell Müller-Plesset perturbation theory
- Energy calculations according to second-order Müller-Plesset perturbation theory with an R12 correlation factor using an auxiliary basis set [(ABS) MP2-R12]
- Support for the calculation of energies of closed-shell systems

Another standout feature of MPQC is its Robust internal coordinate geometry optimizer that allows for efficient optimization of molecules with many degrees of freedom. The software can handle nearly arbitrary internal coordinate constraints, making it an invaluable tool for quantum chemists.

Overall, MPQC is an exceptional software that offers a wide range of features and robust capabilities, making it a top choice for scientific researchers and academics.