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/
* 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 | 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 | ||
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