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Package: aces3 (3.0.8-9 and others)

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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.

Tags: Role: Program

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Download aces3

Download for all available architectures
Architecture Version Package Size Installed Size Files
alpha (unofficial port) 3.0.8-9 40,422.4 kB143,877.0 kB [list of files]
amd64 3.0.8-9+b1 39,211.2 kB125,205.0 kB [list of files]
arm64 3.0.8-9+b1 40,695.9 kB162,360.0 kB [list of files]
armel 3.0.8-9+b1 44,344.3 kB188,945.0 kB [list of files]
armhf 3.0.8-9+b1 45,912.4 kB172,081.0 kB [list of files]
hppa (unofficial port) 3.0.8-9+b1 39,945.9 kB243,938.0 kB [list of files]
i386 3.0.8-9+b1 40,217.7 kB134,519.0 kB [list of files]
ia64 (unofficial port) 3.0.8-9+b1 47,007.6 kB251,361.0 kB [list of files]
m68k (unofficial port) 3.0.8-9 39,332.4 kB104,657.0 kB [list of files]
mips64el 3.0.8-9+b1 40,239.1 kB162,720.0 kB [list of files]
ppc64 (unofficial port) 3.0.8-9+b1 39,313.8 kB164,987.0 kB [list of files]
ppc64el 3.0.8-9+b1 40,087.6 kB163,384.0 kB [list of files]
riscv64 3.0.8-9+b2 48,075.4 kB181,375.0 kB [list of files]
s390x 3.0.8-9+b1 42,882.6 kB138,623.0 kB [list of files]
sh4 (unofficial port) 3.0.8-9 42,884.8 kB156,081.0 kB [list of files]
sparc64 (unofficial port) 3.0.8-9+b1 42,665.4 kB264,703.0 kB [list of files]
x32 (unofficial port) 3.0.8-9+b1 38,337.8 kB125,068.0 kB [list of files]