mpqc3
Massively Parallel Quantum Chemistry Program
Install
- All systems
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curl cmd.cat/mpqc3.sh
- Debian
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apt-get install mpqc3 - Ubuntu
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apt-get install mpqc3 - Kali Linux
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apt-get install mpqc3 - Windows (WSL2)
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sudo apt-get updatesudo apt-get install mpqc3 - Raspbian
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apt-get install mpqc3 - Dockerfile
- dockerfile.run/mpqc3
mpqc3
Massively Parallel Quantum Chemistry Program
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion. It can compute energies and gradients for the following methods: * Hartree-Fock (HF) * Density Functional Theory (DFT) * Second-order Moeller-Plesset pertubation theory (MP2) Additionally, it can compute energies for the following methods: * Local MP2 (LMP2) * Explicitly-correlated density-fitted MP2 (DF-MP2-F12) * Explicitly-correlated density-fitted coupled-cluster singles doubles (DF-CCSD-F12) * Explicitly-correlated density-fitted coupled-cluster singles doubles with perturbative triples (DF-CCSD(T)-F12) * Explicitly-correlated density-fitted complete active space SCF (DF-CASSCF-F12) * Explicitly-correlated density-fitted multi-reference configuration interaction (DF-MRCI-F12) It also includes an internal coordinate geometry optimizer.