mpqc3 0.0~git20160214-1 (amd64 binary) in ubuntu xenial
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.
Details
- Package version:
- 0.0~git20160214-1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
amd64 build of mpqc3 0.0~git20160214-1 in ubuntu xenial PROPOSED produced
these files:
- mpqc3_0.0~git20160214-1_amd64.deb (4.2 MiB)