ccarun
Massively Parallel Quantum Chemistry Program
Install
- All systems
-
curl cmd.cat/ccarun.sh
- Debian
-
apt-get install mpqc
- Ubuntu
-
apt-get install mpqc
- 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/ccarun
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).