Binary package “mpqc3” in ubuntu xenial
Massively Parallel Quantum Chemistry Program
MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
compute molecules in an explicitly-
.
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-
* Explicitly-
(DF-CCSD-F12)
* Explicitly-
perturbative triples (DF-CCSD(T)-F12)
.
It also includes an internal coordinate geometry optimizer.
Source package
Published versions
- mpqc3 0.0~git20160216-1 in amd64 (Proposed)
- mpqc3 0.0~git20160216-1 in amd64 (Release)
- mpqc3 0.0~git20160216-1 in arm64 (Proposed)
- mpqc3 0.0~git20160216-1 in arm64 (Release)
- mpqc3 0.0~git20160216-1 in armhf (Proposed)
- mpqc3 0.0~git20160216-1 in armhf (Release)
- mpqc3 0.0~git20160216-1 in i386 (Proposed)
- mpqc3 0.0~git20160216-1 in i386 (Release)
- mpqc3 0.0~git20160216-1 in powerpc (Proposed)
- mpqc3 0.0~git20160216-1 in powerpc (Release)
- mpqc3 0.0~git20160216-1 in ppc64el (Proposed)
- mpqc3 0.0~git20160216-1 in ppc64el (Release)