Tkmolrender Installation On A Debian, Ubuntu, Kali, Fedora And Raspbian
tkmolrender
Massively Parallel Quantum Chemistry Program (support tools)
Install tkmolrender
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Debian
apt-get install mpqc-supportClick to copy -
Ubuntu
apt-get install mpqc-supportClick to copy -
Kali Linux
apt-get install mpqc-supportClick to copy -
Fedora
dnf install mpqcClick to copy -
Raspbian
apt-get install mpqc-supportClick to copy
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 ProgramMPQC 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).