mpqc 2.3.1-16ubuntu3 (amd64 binary) in ubuntu xenial
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).
Details
- Package version:
- 2.3.1-16ubuntu3
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
amd64 build of mpqc 2.3.1-16ubuntu3 in ubuntu wily PROPOSED produced
these files:
- mpqc_2.3.1-16ubuntu3_amd64.deb (72.9 KiB)
Package relationships
- Replaces:
- Suggests:
- Breaks: