tkmolrender
Massively Parallel Quantum Chemistry Program (support tools)
Install
- All systems
-
curl cmd.cat/tkmolrender.sh
- Debian
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apt-get install mpqc-support - Ubuntu
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apt-get install mpqc-support - Kali Linux
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apt-get install mpqc-support - Fedora
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dnf install mpqc - Windows (WSL2)
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sudo apt-get updatesudo apt-get install mpqc-support - Raspbian
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apt-get install mpqc-support - Dockerfile
- dockerfile.run/tkmolrender
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).