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mpqc - 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 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).
Original maintainer
Homepagehttp://www.mpqc.org/
2.3.1
Debian iconDebian 10.0
Debian iconDebian 9.0
Fedora iconFedora 28
Fedora iconFedora 29
Fedora iconFedora 30
Fedora iconFedora 31
Fedora iconFedora rawhide
Ubuntu iconUbuntu 17.10
Ubuntu iconUbuntu 18.04 LTS
Ubuntu iconUbuntu 18.10
Ubuntu iconUbuntu 19.04
Ubuntu iconUbuntu 19.10
Ubuntu iconUbuntu 20.04
Ubuntu iconUbuntu 16.04 LTS
DistributionVersionSincePackageInstalledPackager
Debian iconDebian 10.0 buster/maindeb2.3.1-192019-02-1188 kiB317 kiB
Debian iconDebian 9.0 stretch/maindeb2.3.1-18+deb9u12019-02-1688 kiB314 kiB
Fedora iconFedora 28 releases/Everything-osrpm2.3.1-41.fc282019-01-14139 kiB404 kiBFedora Project
Fedora iconFedora 29 releases/Everything-osrpm2.3.1-42.fc292019-01-14134 kiB426 kiBFedora Project
Fedora iconFedora 29 releases-test/Everything-osrpm2.3.1-42.fc292019-01-14134 kiB426 kiBFedora Project
Fedora iconFedora 30 releases/Everything-osrpm2.3.1-43.fc302019-06-17138 kiB649 kiBFedora Project
Fedora iconFedora 31 releases/Everything-osrpm2.3.1-44.fc312020-01-07142 kiB628 kiBFedora Project
Fedora iconFedora rawhide development/Everything-osrpm2.3.1-45.fc322020-02-08138 kiB432 kiBFedora Project
Ubuntu iconUbuntu 17.10 artful/universedeb2.3.1-18build12017-11-1075.5 kiB315 kiB
Ubuntu iconUbuntu 18.04 LTS bionic/universedeb2.3.1-18build12017-11-1075.5 kiB315 kiB
Ubuntu iconUbuntu 18.10 cosmic/universedeb2.3.1-18build32019-01-1476.2 kiB315 kiB
Ubuntu iconUbuntu 19.04 disco/universedeb2.3.1-192019-02-0676.4 kiB318 kiB
Ubuntu iconUbuntu 19.10 eoan/universedeb2.3.1-192019-06-1776.4 kiB318 kiB
Ubuntu iconUbuntu 20.04 focal/universedeb2.3.1-192020-01-0776.4 kiB318 kiB
Ubuntu iconUbuntu 16.04 LTS xenial/universedeb2.3.1-16ubuntu52017-11-1073 kiB286 kiB

Applications

Molrender icon

Molrender

Graphically render 3D molecules

Manual pages

molrender(1)

molrenderThe molrender program reads a molecule from an input file and can render it in a variety of ways. The output is an OOGL file that the Geomview program can read and display.

mpqcrun(1)

mpqcrunThe mpqcrun program simplifies running MPQC.

scls(1)

sclsThe scls program is used to list objects in checkpoint files.

scpr(1)

scprThe scpr program is used to print out objects in checkpoint files.

Latest updates

Fedora icon

Fedora rawhide development/Everything-os: Updated from 2.3.1-44.fc31 to 2.3.1-45.fc32

2020-02-08
Fedora icon

Fedora 31 releases/Everything-os: Version 2.3.1-44.fc31 introduced

2020-01-07
Ubuntu icon

Ubuntu 20.04 focal/universe: Version 2.3.1-19 introduced

2020-01-07
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-10-10
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-10-10
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-10-10
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-10-10
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-25
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-25
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-25
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-25
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 removed

2019-09-06
Ubuntu icon

Ubuntu 19.10 eoan/universe: Version 2.3.1-19 reintroduced

2019-09-06

Related packages

mpqc-data - Atom info and basis sets from MPQC
mpqc-debuginfo - Debug information for package mpqc
mpqc-debugsource - Debug sources for package mpqc
mpqc-devel - Development headers and libraries for mpqc
mpqc-doc - HTML documentation for MPQC
mpqc-libs - Main libraries for mpqc
mpqc-libs-debuginfo - Debug information for package mpqc-libs
mpqc-openmpi - Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)
mpqc-support - Massively Parallel Quantum Chemistry Program (support tools)
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