mpqc3 0.0~git20160214-1 source package in Ubuntu
Changelog
mpqc3 (0.0~git20160214-1) unstable; urgency=medium
* New upstream development snapshot.
+ fixes a build failure on 32bit architectures; Closes: #814130.
* debian/control (Build-Depends): Added libint2-dev.
* debian/patches/fix_cmake_configure_error.patch: Refreshed.
-- Michael Banck <email address hidden> Sun, 14 Feb 2016 14:58:16 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc3_0.0~git20160214-1.dsc | 2.1 KiB | c63fc28856db8ed8698fae21a2a7f832c9fe9b06696c21d8c2d34290e0f820e4 |
| mpqc3_0.0~git20160214.orig.tar.bz2 | 6.1 MiB | c152e8bd1f3c7c51e6d724100d4ecdc79760d3c87928d6f99b8f241cab815d45 |
| mpqc3_0.0~git20160214-1.debian.tar.xz | 3.7 KiB | 848de05355e26bdbb6aa9e7a6dad8c33289ecada1d9524b7dcd55c2a8e6ef654 |
Available diffs
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)
.
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)
.
It also includes an internal coordinate geometry optimizer.
