aces3 3.0.8-5.1build1 (ppc64el binary) in ubuntu zesty

 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.

Details

Package version:
3.0.8-5.1build1
Source:
aces3 3.0.8-5.1build1 source package in Ubuntu
Status:
Obsolete
Component:
universe
Priority:
Optional