aces3 3.0.8-8 source package in Ubuntu
Changelog
aces3 (3.0.8-8) unstable; urgency=medium * Rework gfortran detection for gfortan-11. Closes: #983958 -- Alastair McKinstry <email address hidden> Fri, 15 Oct 2021 15:25:38 +0100
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section | |
|---|---|---|---|---|
| Jammy | release | universe | science |
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| aces3_3.0.8-8.dsc | 2.0 KiB | e5dac6e88a3c610f476d6816f0406b30c18a108c86b503bf4e29c7295b98632a |
| aces3_3.0.8.orig.tar.gz | 131.8 MiB | 723f647bb78f37cf65fb2dccc7240f3be8ed73250649c374e0c65c01b1c3e57b |
| aces3_3.0.8-8.debian.tar.xz | 45.3 KiB | a6499855f9a059d60a5803b0027d89f2b3a6e4068d052079eb4da9c52d81b390 |
Available diffs
- diff from 3.0.8-7 to 3.0.8-8 (814 bytes)
No changes file available.
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: No summary available for aces3-dbgsym in ubuntu kinetic.
No description available for aces3-dbgsym in ubuntu kinetic.
