aces3 3.0.8-5 source package in Ubuntu
Changelog
aces3 (3.0.8-5) unstable; urgency=medium
* debian/patches/makefile_show_output.patch: New patch, makes the Makefiles
no longer supress general output and errors (Closes: #794782).
* debian/rules (override_dh_auto_clean): Remove config.h.
* debian/control (DM-Upload-Allowed): Removed.
* debian/control (Standards-Version): Bumped to 3.9.6.
-- Michael Banck <email address hidden> Sun, 22 Nov 2015 17:53:16 +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 |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| aces3_3.0.8-5.dsc | 1.9 KiB | 47f53f628f67f47641617d2687cbc20157fc7da060bcacdb9578ab50fb3c7304 |
| aces3_3.0.8.orig.tar.gz | 131.8 MiB | 723f647bb78f37cf65fb2dccc7240f3be8ed73250649c374e0c65c01b1c3e57b |
| aces3_3.0.8-5.debian.tar.xz | 44.7 KiB | 0beca774c78f1f8945bc07f8bad8ccc3b6009cb844303fcfca534db9f0743838 |
Available diffs
- diff from 3.0.8-4 to 3.0.8-5 (2.1 KiB)
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: debug symbols for package aces3
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.
