Package: aces3 (3.0.6-7)

[ Source: aces3  ]

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))
 * 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.

Tags: Role: Program

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Architecture	Package Size	Installed Size	Files
amd64	12,321.0 kB	215,570.0 kB	[list of files]
armel	12,448.5 kB	215,430.0 kB	[list of files]
armhf	12,318.0 kB	214,377.0 kB	[list of files]
i386	12,221.1 kB	215,426.0 kB	[list of files]
ia64	13,060.6 kB	218,254.0 kB	[list of files]
kfreebsd-amd64	12,316.7 kB	215,525.0 kB	[list of files]
kfreebsd-i386	12,216.1 kB	215,381.0 kB	[list of files]
mips	12,596.9 kB	215,292.0 kB	[list of files]
mipsel	12,390.4 kB	215,292.0 kB	[list of files]
powerpc	12,599.4 kB	214,958.0 kB	[list of files]
s390	12,491.0 kB	215,057.0 kB	[list of files]
s390x	12,677.0 kB	215,594.0 kB	[list of files]
sparc	12,570.4 kB	215,016.0 kB	[list of files]