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Package: aces3 (3.0.6-7)

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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.

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Download for all available architectures
Architecture Package Size Installed Size Files
amd64 12,321.0 kB215,570.0 kB [list of files]
armel 12,448.5 kB215,430.0 kB [list of files]
armhf 12,318.0 kB214,377.0 kB [list of files]
i386 12,221.1 kB215,426.0 kB [list of files]
ia64 13,060.6 kB218,254.0 kB [list of files]
kfreebsd-amd64 12,316.7 kB215,525.0 kB [list of files]
kfreebsd-i386 12,216.1 kB215,381.0 kB [list of files]
mips 12,596.9 kB215,292.0 kB [list of files]
mipsel 12,390.4 kB215,292.0 kB [list of files]
powerpc 12,599.4 kB214,958.0 kB [list of files]
s390 12,491.0 kB215,057.0 kB [list of files]
s390x 12,677.0 kB215,594.0 kB [list of files]
sparc 12,570.4 kB215,016.0 kB [list of files]