mpqc3 0.0~git20160216-1 source package in Ubuntu
Changelog
mpqc3 (0.0~git20160216-1) unstable; urgency=medium * New upstream development snapshot. -- Michael Banck <email address hidden> Wed, 17 Feb 2016 00:08:44 +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 | |
|---|---|---|---|---|
| Xenial | release | universe | misc |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| mpqc3_0.0~git20160216-1.dsc | 2.1 KiB | 5ae646bf052e2b9f96243048a789bf8174076e0dd410708e34a524c7b0d79c7b |
| mpqc3_0.0~git20160216.orig.tar.bz2 | 6.1 MiB | 46252c3ef1a1f3655fe69b7ec894f514b5ed24fff6a9bc54cefe4398aaaf543d |
| mpqc3_0.0~git20160216-1.debian.tar.xz | 3.8 KiB | d6aaa45d9c54c0a00ec0fe505e36265c008a1e9b1ea3a069a544569d69dd3590 |
Available diffs
No changes file available.
Binary packages built by this source
- mpqc3: No summary available for mpqc3 in ubuntu yakkety.
No description available for mpqc3 in ubuntu yakkety.
- 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.
