aces3 binary package in Ubuntu Precise i386

 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.

Publishing history

Date Status Target Pocket Component Section Priority Phased updates Version
  2011-10-18 10:04:13 UTC Published Ubuntu Precise i386 release universe science Optional 3.0.6-1
  • Published

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