molrender
Massively Parallel Quantum Chemistry Program (support tools)
Install
- All systems
-
curl cmd.cat/molrender.sh
- Debian
-
apt-get install mpqc-support
- Ubuntu
-
apt-get install mpqc-support
- Kali Linux
-
apt-get install mpqc-support
- Fedora
-
dnf install mpqc
- Windows (WSL2)
-
sudo apt-get update
sudo apt-get install mpqc-support
- Raspbian
-
apt-get install mpqc-support
- Dockerfile
- dockerfile.run/molrender
mpqc-support
Massively Parallel Quantum Chemistry Program (support tools)
MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion. This package includes Perl modules to parse the output, Emacs-modes to facilitate editing mpqc files and molrender, a program to output the molecules in OOGL-format.
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).