mpqc3 0.0~git20170114-4 source package in Ubuntu

Changelog

mpqc3 (0.0~git20170114-4) unstable; urgency=medium

  * debian/rules (override_dh_auto_configure): Removed MPQC_CI from CMake
    flags again, it needs several additional external libaries.
  * Upload to unstable.

 -- Michael Banck <email address hidden>  Fri, 20 Jan 2017 23:19:33 +0100

Upload details

Uploaded by:
Debichem Team on 2017-01-21
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Zesty release on 2017-02-22 universe misc

Downloads

File Size SHA-256 Checksum
mpqc3_0.0~git20170114-4.dsc 2.2 KiB 230cf24bbe7e441680995a5f757c10481c3f29c40c9d6122e0c9382e93ac62a1
mpqc3_0.0~git20170114.orig.tar.gz 73.4 MiB 35f5acc80901be4b5b92df053c38e0e7968d8f9581fa34ef7c4403c63b47db99
mpqc3_0.0~git20170114-4.debian.tar.xz 7.4 KiB 29a6d33b1765330c82fb664723cfa40e6cbccc3e38c47d1e61b27bcd88cbe9ed

No changes file available.

Binary packages built by this source

mpqc3: Massively Parallel Quantum Chemistry Program

 MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
 compute molecules in an explicitly-correlated fashion.
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density Functional Theory (DFT)
  * Second-order Moeller-Plesset pertubation theory (MP2)
 .
 Additionally, it can compute energies for the following methods:
  * Local MP2 (LMP2)
  * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles
    (DF-CCSD-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles with
    perturbative triples (DF-CCSD(T)-F12)
  * Explicitly-correlated density-fitted complete active space SCF
    (DF-CASSCF-F12)
  * Explicitly-correlated density-fitted multi-reference configuration
    interaction (DF-MRCI-F12)
 .
 It also includes an internal coordinate geometry optimizer.

mpqc3-data: Massively Parallel Quantum Chemistry Program (data files)

 MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
 compute molecules in an explicitly-correlated fashion.
 .
 This package contains the basis sets.

mpqc3-dbgsym: debug symbols for package mpqc3

 MPQC3 is an ab-inito quantum chemistry program. It is especially designed to
 compute molecules in an explicitly-correlated fashion.
 .
 It can compute energies and gradients for the following methods:
  * Hartree-Fock (HF)
  * Density Functional Theory (DFT)
  * Second-order Moeller-Plesset pertubation theory (MP2)
 .
 Additionally, it can compute energies for the following methods:
  * Local MP2 (LMP2)
  * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles
    (DF-CCSD-F12)
  * Explicitly-correlated density-fitted coupled-cluster singles doubles with
    perturbative triples (DF-CCSD(T)-F12)
  * Explicitly-correlated density-fitted complete active space SCF
    (DF-CASSCF-F12)
  * Explicitly-correlated density-fitted multi-reference configuration
    interaction (DF-MRCI-F12)
 .
 It also includes an internal coordinate geometry optimizer.