mpqc-openmpi 2.3.1-7ubuntu1 (i386 binary) in ubuntu oneiric
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 Moeller-Plesset pertubation theory (MP2)
.
Additionally, it can compute energies for the following methods:
* 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).
.
This package merely depends on the main (MPI-enabled) mpqc package.
Details
- Package version:
- 2.3.1-7ubuntu1
- Status:
- Obsolete
- Component:
- universe
- Priority:
- Optional
Downloadable files
i386 build of mpqc 2.3.1-7ubuntu1 in ubuntu oneiric RELEASE produced
these files:
- mpqc-openmpi_2.3.1-7ubuntu1_all.deb (6.6 KiB)