套件：aces3（3.0.8-9 以及其他的）

aces3 的相關連結

Debian 的資源：

下載原始碼套件 aces3：

維護小組：

Debichem Team (QA 頁面, 郵件存檔)
Michael Banck (QA 頁面)

外部的資源：

主頁 [www.qtp.ufl.edu]

相似套件：

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.

標籤: 角色: 程式

其他與 aces3 有關的套件

依賴

推薦

建議

增強

dep: aces3-data (>= 3.0.8)

Advanced Concepts in Electronic Structure III
dep: libblas3

Basic Linear Algebra Reference implementations, shared library

或者 libblas.so.3

本虛擬套件由這些套件填實： libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.34) [除 alpha, ia64, sh4]

GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6-udeb

dep: libc6 (>= 2.37) [sh4]
dep: libc6.1 (>= 2.34) [alpha]

GNU C 函式庫：共用函式庫
同時作為一個虛擬套件由這些套件填實： libc6.1-udeb

dep: libc6.1 (>= 2.37) [ia64]
dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (core)
dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

Asynchronous event notification library (pthreads)
dep: libgcc-s1 (>= 4.0) [除 hppa, i386, ia64, m68k]

GCC 支援函式庫

dep: libgcc-s1 (>= 4.2) [i386, ia64]
dep: libgcc-s2 (>= 4.2.1) [m68k]

GCC 支援函式庫
dep: libgcc-s4 (>= 4.1.1) [hppa]

GCC 支援函式庫
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: libhwloc15 (>= 2.10.0) [sparc64]

Hierarchical view of the machine - shared libs
dep: liblapack3

Library of linear algebra routines 3 - shared version

或者 liblapack.so.3

本虛擬套件由這些套件填實： libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libopenmpi3t64 (>= 4.1.6)

high performance message passing library -- shared library
dep: libstdc++6 (>= 13.1)

GNU Standard C++ Library v3
dep: libunwind8 [ia64]

library to determine the call-chain of a program - runtime
dep: zlib1g (>= 1:1.1.4) [sparc64]

壓縮函式庫 - 跑程式時用(runtime)

下載 aces3

下載可用於所有硬體架構的
硬體架構	版本	套件大小	安裝後大小	檔案
alpha （非官方移植版）	3.0.8-9+b1	40，140。5 kB	143，814。0 kB	[檔案列表]
amd64	3.0.8-9+b1	39，211。2 kB	125，205。0 kB	[檔案列表]
arm64	3.0.8-9+b1	40，695。9 kB	162，360。0 kB	[檔案列表]
armel	3.0.8-9+b1	44，344。3 kB	188，945。0 kB	[檔案列表]
armhf	3.0.8-9+b1	45，912。4 kB	172，081。0 kB	[檔案列表]
hppa （非官方移植版）	3.0.8-9+b1	39，945。9 kB	243，938。0 kB	[檔案列表]
i386	3.0.8-9+b1	40，217。7 kB	134，519。0 kB	[檔案列表]
ia64 （非官方移植版）	3.0.8-9+b1	47，007。6 kB	251，361。0 kB	[檔案列表]
m68k （非官方移植版）	3.0.8-9+b1	39，216。5 kB	104，658。0 kB	[檔案列表]
mips64el	3.0.8-9+b1	40，239。1 kB	162，720。0 kB	[檔案列表]
ppc64 （非官方移植版）	3.0.8-9+b1	39，313。8 kB	164，987。0 kB	[檔案列表]
ppc64el	3.0.8-9+b1	40，087。6 kB	163，384。0 kB	[檔案列表]
riscv64	3.0.8-9+b2	48，075。4 kB	181，375。0 kB	[檔案列表]
s390x	3.0.8-9+b1	42，882。6 kB	138，623。0 kB	[檔案列表]
sh4 （非官方移植版）	3.0.8-9+b1	42，743。1 kB	156，082。0 kB	[檔案列表]
sparc64 （非官方移植版）	3.0.8-9+b1	42，665。4 kB	264，703。0 kB	[檔案列表]
x32 （非官方移植版）	3.0.8-9+b1	38，337。8 kB	125，068。0 kB	[檔案列表]