mpqcrun

Massively Parallel Quantum Chemistry Program

Install

All systems
curl cmd.cat/mpqcrun.sh
Debian Debian
apt-get install mpqc
Ubuntu
apt-get install mpqc
image/svg+xml Kali Linux
apt-get install mpqc
Fedora
dnf install mpqc
Windows (WSL2)
sudo apt-get update sudo apt-get install mpqc
Raspbian
apt-get install mpqc
Dockerfile
dockerfile.run/mpqcrun

mpqc

Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion. It can compute energies and gradients for the following methods: * Closed shell and general restricted open shell Hartree-Fock (HF) * Density Functional Theory (DFT) * Closed shell second-order Moeller-Plesset pertubation theory (MP2) Additionally, it can compute energies for the following methods: * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12) * Second order open shell pertubation theory (OPT2[2]) * Z-averaged pertubation theory (ZAPT2) It also includes an internal coordinate geometry optimizer. MPQC is built upon the Scientific Computing Toolkit (SC).