aces3 3.0.6-7build1 source package in Ubuntu

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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

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Uploaded by:
Logan Rosen
Uploaded to:
Trusty
Original maintainer:
Debichem Team
Architectures:
any
Section:
science
Urgency:
Medium Urgency

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Series Pocket Published Component Section
Trusty release universe science

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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

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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.