all options
buster  ] [  bullseye  ] [  bookworm  ] [  sid  ]
[ Source:  ]

Package: mpqc (2.3.1-22 and others) [debports]

Links for mpqc

Screenshot

Debian Resources:

Download Source Package :

Not found

Maintainers:

External Resources:

Similar packages:

Massively Parallel Quantum Chemistry Program

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.

MPQC is built upon the Scientific Computing Toolkit (SC).

Other Packages Related to mpqc

  • depends
  • recommends
  • suggests
  • enhances

Download mpqc

Download for all available architectures
Architecture Version Package Size Installed Size Files
x32 (unofficial port) 2.3.1-22+b2 66.8 kB220.0 kB [list of files]