mpqc 2.3.1-8ubuntu1 (i386 binary) in ubuntu precise
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:
- 2.3.1-8ubuntu1
- Status:
- Superseded
- Component:
- universe
- Priority:
- Optional
Downloadable files
i386 build of mpqc 2.3.1-8ubuntu1 in ubuntu precise RELEASE produced
these files:
- mpqc_2.3.1-8ubuntu1_i386.deb (106.5 KiB)
Package relationships
- Conflicts:
- Replaces:
- Suggests: