aces3 3.0.8-5.1build2 source package in Ubuntu
Changelog
aces3 (3.0.8-5.1build2) artful; urgency=medium * No-change rebuild for libgfortran soname change. -- Matthias Klose <email address hidden> Fri, 04 Aug 2017 17:17:07 +0000
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Artful
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Bionic | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
aces3_3.0.8.orig.tar.gz | 131.8 MiB | 723f647bb78f37cf65fb2dccc7240f3be8ed73250649c374e0c65c01b1c3e57b |
aces3_3.0.8-5.1build2.debian.tar.xz | 45.2 KiB | a7d2f4b6fbef1891aec062ae1b5275cce392a9a18951904f143ebafd7295b683 |
aces3_3.0.8-5.1build2.dsc | 2.0 KiB | 3653a7c7a9b7f93614e6344bc0ffc03e312e1159bb3378824da8734999636baa |
Available diffs
- diff from 3.0.8-5.1build1 to 3.0.8-5.1build2 (318 bytes)
Binary packages built by this source
- aces3: Advanced Concepts in Electronic Structure III
ACESIII is an electronic structure calculation program with a focus on
correlated methods. It is the parallel successor to ACESII, employing the
Super Instruction Assembly Language (SIAL) as parallelization framework.
Features include:
.
Energies, analytic gradients and analytic hessians for the following methods:
* Restricted/unrestricted spin or restricted open-shell Hartree-Fock (HF)
* Second-order Moeller-Plesset pertubation theory (MP2)
.
Energies and analytic gradients for the following methods:
* Coupled cluster singles and doubles (CCSD)
.
Additionally, it can compute energies for the following methods:
* Coupled cluster singles and doubles with pertubative triples (CCSD(T))
* Quadratic configuration-interaction singles and doubles (QCISD)
.
Excited states can be calculated by the following methods:
* Qadratic configuration interaction singles and doubles
* Coupled cluster equation-of-motion (EOM-CC)
.
It also includes an internal coordinate geometry optimizer. If analytic
gradients are not available, numerical gradients via finite differences are
used.
- aces3-data: No summary available for aces3-data in ubuntu artful.
No description available for aces3-data in ubuntu artful.
- aces3-dbgsym: No summary available for aces3-dbgsym in ubuntu cosmic.
No description available for aces3-dbgsym in ubuntu cosmic.