Ubuntu
aces3 package

aces3 3.0.8-6build1 source package in Ubuntu

Changelog

aces3 (3.0.8-6build1) focal; urgency=medium

  * No-change rebuild for libgcc-s1 package name change.

 -- Matthias Klose <email address hidden>  Sun, 22 Mar 2020 16:32:12 +0100

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Uploaded by:
Matthias Klose
Uploaded to:
Focal
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Focal release universe science

Downloads

File Size SHA-256 Checksum
aces3_3.0.8.orig.tar.gz 131.8 MiB 723f647bb78f37cf65fb2dccc7240f3be8ed73250649c374e0c65c01b1c3e57b
aces3_3.0.8-6build1.debian.tar.xz 45.2 KiB 5a087d3c37f3862d7a4b454ef0013639cf1fa1ad70db3a4d7eea7f0cc5614e4d
aces3_3.0.8-6build1.dsc 2.0 KiB 2ec3a4f10d21dcf056e13d239f0f61bbf8032a3f81742de162cb5d7c392e1efe

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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