aces3 3.0.8-9build2 source package in Ubuntu
Changelog
aces3 (3.0.8-9build2) noble; urgency=medium * No-change rebuild for CVE-2024-3094 -- William Grant <email address hidden> Mon, 01 Apr 2024 16:00:50 +1100
Upload details
- Uploaded by:
- William Grant
- Uploaded to:
- Noble
- Original maintainer:
- Ubuntu Developers
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
Series | Published | Component | Section | |
---|---|---|---|---|
Oracular | release | universe | science | |
Noble | release | universe | science |
Downloads
File | Size | SHA-256 Checksum |
---|---|---|
aces3_3.0.8.orig.tar.gz | 131.8 MiB | 723f647bb78f37cf65fb2dccc7240f3be8ed73250649c374e0c65c01b1c3e57b |
aces3_3.0.8-9build2.debian.tar.xz | 46.0 KiB | c3bd745603eafaa2d0890bbd9bbee5ff58cb5ddd26e9465fae291c79120e0c93 |
aces3_3.0.8-9build2.dsc | 2.1 KiB | bd6a7af5370eebf8c7d8788d263f42a64447f5e21772faf29c53da68c19a429b |
Available diffs
- diff from 3.0.8-9build1 to 3.0.8-9build2 (305 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: 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.
.
This package contains the documentation, the basis set definitions and the
architecture-independent compiled SIAL files.
- aces3-dbgsym: debug symbols for aces3