MPQC MPQC - Massively parallel quantum chemistry program that computes properties of atoms and molecules.
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chemistry parallel quantum quantum chemistry parallel chemistry Schrodinger equation

MPQC Description

MPQC - Massively parallel quantum chemistry program that computes properties of atoms and molecules. MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrdinger 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":· MPQC makes available an closed shell, general and unrestricted open shell Hartree-Fock gradients and energies.· Closed shell, unrestricted and general restricted open shell density functional theory energies and gradients· Second order open shell perturbation theory (OPT2) 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 . 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 in This Release: · MCSearch added for cubic interpolation during quasi-Newton line searches. · Added KMLYP method. · Updated libtool to version 1.5.22. · SumDenFunctional returns correct HF exchange coefficient when using nested ACM functionals. This could change the results from certain, uncommon inputs. · Other minor bug fixes, enhancements, and documentation improvements.

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