Package: aces3 (3.0.6-4 and others)

[ 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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Download aces3

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	3.0.6-4	12,612.7 kB	215,772.0 kB	[list of files]
amd64	3.0.6-4	12,377.9 kB	215,663.0 kB	[list of files]
armel	3.0.6-1	12,493.8 kB	215,521.0 kB	[list of files]
armhf	3.0.6-1	12,355.4 kB	214,432.0 kB	[list of files]
hurd-i386	3.0.6-1	12,266.5 kB	216,668.0 kB	[list of files]
i386	3.0.6-1	12,271.9 kB	216,424.0 kB	[list of files]
ia64	3.0.6-4	13,131.2 kB	218,432.0 kB	[list of files]
kfreebsd-amd64	3.0.6-4	12,375.8 kB	215,618.0 kB	[list of files]
kfreebsd-i386	3.0.6-4	12,266.7 kB	215,500.0 kB	[list of files]
mips	3.0.6-4	12,642.0 kB	215,381.0 kB	[list of files]
mipsel	3.0.6-4	12,432.6 kB	215,381.0 kB	[list of files]
powerpc	3.0.6-4	12,636.6 kB	215,033.0 kB	[list of files]
s390	3.0.6-4	12,530.2 kB	215,133.0 kB	[list of files]
s390x	3.0.6-4	12,722.3 kB	215,686.0 kB	[list of files]
sh4 (unofficial port)	3.0.6-4	12,548.4 kB	214,917.0 kB	[list of files]
sparc	3.0.6-4	12,612.4 kB	215,096.0 kB	[list of files]
sparc64 (unofficial port)	3.0.6-4	12,712.2 kB	215,301.0 kB	[list of files]