aces3 3.0.6-7build1 source package in Ubuntu
Changelog
aces3 (3.0.6-7build1) trusty; urgency=medium * No-change rebuild for libopenmpi1.3 -> libopenmpi1.6 transition. -- Logan Rosen <email address hidden> Sun, 15 Dec 2013 00:20:15 -0500
Upload details
- Uploaded by:
- Logan Rosen
- Uploaded to:
- Trusty
- Original maintainer:
- Debichem Team
- Architectures:
- any
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Trusty | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
aces3_3.0.6.orig.tar.gz | 9.2 MiB | 82c7156f5e662c50dc3ef8dc2f1a226a7d285912ea278c15e40556bfa3c825b8 |
aces3_3.0.6-7build1.debian.tar.gz | 10.0 KiB | 4e00bbe1af0fe109847a66509fb39751f40c42a467bf13d78f439b4e1f4c7ccb |
aces3_3.0.6-7build1.dsc | 1.6 KiB | 426b9fb5a1ee7979aef1c46b5897157ad0740a5b26ca8ad5f6584c7ec9371605 |
Available diffs
- diff from 3.0.6-7 (in Debian) to 3.0.6-7build1 (336 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.