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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.

Package version:3.0.6-6


aces3 (3.0.6-6) unstable; urgency=low

  * debian/patches/divide-by-zero-error_fix.patch: New patch, fixes a
    floating-point exception in case some types of calculations are run on
    a single core (Closes: #683467).

 -- Michael Banck <>  Sun, 09 Sep 2012 09:05:06 +0200

aces3 (3.0.6-5) unstable; urgency=low

  [ Michael Banck ]
  * debian/rules (override_dh_auto_clean, overr


This work was packaged for Debian by:

    Michael Banck <> on Tue, 06 Sep 2011 13:44:07 +0200

It was downloaded from:

Upstream Authors:

    E. Deumens, N. Flocke, V. F. Lotrich, A. D. Yau, A. Perera, M. J. Ponton,
    B. A.  Sanders and R. J. Bartlett


*:	Copyright (c) 2003-2010 University of Florida

oed/*, sial_code

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