[Debichem-devel] Bug#640718: ITP: aces3 -- Advanced Concepts in Electronic Structure III

[Michael Banck]

Package: wnpp
Severity: wishlist
Owner: Michael Banck <mbanck at debian.org>


* Package name    : aces3
  Version         : 3.0.6
  Upstream Author : Quantum Theory Project, University of Florida
* URL             : http://www.qtp.ufl.edu/ACES/
* License         : GPL
  Programming Lang: C, Fortran
  Description     : 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.


Cheers,

Michael