mpqc3 0.0~git20170114-4.1 source package in Ubuntu

Changelog

mpqc3 (0.0~git20170114-4.1) unstable; urgency=low

  * Non-maintainer upload.
  * Work around address space limitations on 32bit by
    building with -g1. (Closes: #854555)
  * Link with libatomic on armel.

 -- Adrian Bunk <email address hidden>  Sat, 01 Dec 2018 09:45:19 +0200

Upload details

Uploaded by:
Debichem Team on 2018-12-16
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Low Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Eoan release on 2019-04-18 universe misc
Disco release on 2018-12-17 universe misc

Downloads

File Size SHA-256 Checksum
mpqc3_0.0~git20170114-4.1.dsc 2.2 KiB 32401e72e25750eae8399a5b1a23e96aae86a38dfd15c698b07ee1c877daa4be
mpqc3_0.0~git20170114.orig.tar.gz 73.4 MiB 35f5acc80901be4b5b92df053c38e0e7968d8f9581fa34ef7c4403c63b47db99
mpqc3_0.0~git20170114-4.1.debian.tar.xz 7.6 KiB 8264465f0c1bd23eae9a9ce4e00ee63bbf731f2118f0878efb5c15fa237d4cdd

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 mpqc3