Install Mpqc On A Debian, Ubuntu, Kali, Fedora And Raspbian

Install Mpqc On A Debian, Ubuntu, Kali, Fedora And Raspbian

mpqc

Massively Parallel Quantum Chemistry Program

Maintainer: Debichem Team



Section: science

Install mpqc

  • Debian apt-get install mpqc Click to copy
  • Ubuntu apt-get install mpqc Click to copy
  • Kali Linux apt-get install mpqc Click to copy
  • Fedora dnf install mpqc Click to copy
  • Raspbian apt-get install mpqc Click to copy

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).

Install the latest version of mpqc in Debian, Ubuntu, Kali, Fedora and Raspbian from terminal. To install the mpqc just copy the above command for your OS and run into terminal. After you run the command it will grab the latest version of mpqc from the respository and install it in your computer/server.