mpqc3 0.0~git20170114-4ubuntu1 source package in Ubuntu
Changelog
mpqc3 (0.0~git20170114-4ubuntu1) artful; urgency=medium
* Build without debugging symbols on 32-bit archs, working around a
memory exhaustion problem.
-- Steve Langasek <email address hidden> Wed, 30 Aug 2017 00:21:46 -0700
Upload details
- Uploaded by:
- Steve Langasek
- Uploaded to:
- Artful
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Bionic | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc3_0.0~git20170114.orig.tar.gz | 73.4 MiB | 35f5acc80901be4b5b92df053c38e0e7968d8f9581fa34ef7c4403c63b47db99 |
| mpqc3_0.0~git20170114-4ubuntu1.debian.tar.xz | 7.7 KiB | d20260b4abbac842fdf261f09b6c8cd1a56a35306ee5dadc623d50ae4097b2ad |
| mpqc3_0.0~git20170114-4ubuntu1.dsc | 2.3 KiB | 5480bf5aedb3a96d093b15d28120ec1e0f54e445dcb87ed04c95f4aff3c9840d |
Available diffs
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: No summary available for mpqc3-data in ubuntu artful.
No description available for mpqc3-data in ubuntu artful.
- mpqc3-dbgsym: No summary available for mpqc3-dbgsym in ubuntu cosmic.
No description available for mpqc3-dbgsym in ubuntu cosmic.
