- libsc-data (= 2.3.1-19)
- mpi-default-bin
- libblas3 | libblas.so.3
- libc6 (>= 2.17)
- libgcc1 (>= 1:3.0)
- libgfortran5 (>= 8)
- libint1
- liblapack3 | liblapack.so.3
- libopenmpi3
- libsc7v5
- libstdc++6 (>= 5.2)
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 perturbation 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.
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MPQC is built upon the Scientific Computing Toolkit (SC).
Installed Size: 320.5 kB
Architectures: amd64 arm64