[Debichem-devel] aces3_3.0.6-1_i386.changes is NEW

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(new) aces3_3.0.6-1.debian.tar.gz optional science
(new) aces3_3.0.6-1.dsc optional science
(new) aces3_3.0.6-1_i386.deb optional science
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))
  * Configuration interaction singles and doubles
 .
 Excited states can be calculated by the following methods:
  * 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.
(new) aces3_3.0.6.orig.tar.gz optional science
Changes: aces3 (3.0.6-1) unstable; urgency=low
 .
  * Initial upload (Closes: #640718)


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