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Пакунок: aces3 (3.0.8-6 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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Завантаження для всіх доступних архітектур
Архітектура Версія Розмір пакунка Розмір після встановлення Файли
amd64 3.0.8-6+b1 39,527.5 kB125,080.0 kB [список файлів]
arm64 3.0.8-6 40,151.3 kB162,273.0 kB [список файлів]
armel 3.0.8-6 44,145.9 kB189,003.0 kB [список файлів]
armhf 3.0.8-6 46,144.2 kB173,779.0 kB [список файлів]
i386 3.0.8-6 40,005.5 kB134,433.0 kB [список файлів]
mips64el 3.0.8-6 40,056.3 kB162,628.0 kB [список файлів]
mipsel 3.0.8-6 39,770.4 kB163,262.0 kB [список файлів]
ppc64el 3.0.8-6 40,401.5 kB163,194.0 kB [список файлів]
s390x 3.0.8-6 43,160.1 kB138,105.0 kB [список файлів]