Paket: aces3 (3.0.8-9 och andra)
Länkar för aces3
Debianresurser:
Hämta källkodspaketet aces3:
Ansvariga:
Externa resurser:
- Hemsida [www.qtp.ufl.edu]
Liknande paket:
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.
Andra paket besläktade med aces3
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- dep: aces3-data (>= 3.0.8)
- Advanced Concepts in Electronic Structure III
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- eller libblas.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34) [ej alpha, ia64, sh4]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
- dep: libc6 (>= 2.37) [sh4]
-
- dep: libc6.1 (>= 2.34) [alpha]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av 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) [ej hppa, i386, ia64, m68k]
- GCC stödbibliotek
- dep: libgcc-s1 (>= 4.2) [i386, ia64]
-
- dep: libgcc-s2 (>= 4.2.1) [m68k]
- GCC stödbibliotek
-
- dep: libgcc-s4 (>= 4.1.1) [hppa]
- GCC stödbibliotek
-
- 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
- eller liblapack.so.3
- virtuellt paket som tillhandahålls av 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 standardbibliotek v3 för C++
-
- dep: libunwind8 [ia64]
- library to determine the call-chain of a program - runtime
-
- dep: zlib1g (>= 1:1.1.4) [sparc64]
- Kompressionsbibliotek - körtidspaket
Hämta aces3
Arkitektur | Version | Paketstorlek | Installerad storlek | Filer |
---|---|---|---|---|
alpha (inofficiell anpassning) | 3.0.8-9+b1 | 40.140,5 kbyte | 143.814,0 kbyte | [filförteckning] |
amd64 | 3.0.8-9+b1 | 39.211,2 kbyte | 125.205,0 kbyte | [filförteckning] |
arm64 | 3.0.8-9+b1 | 40.695,9 kbyte | 162.360,0 kbyte | [filförteckning] |
armel | 3.0.8-9+b1 | 44.344,3 kbyte | 188.945,0 kbyte | [filförteckning] |
armhf | 3.0.8-9+b1 | 45.912,4 kbyte | 172.081,0 kbyte | [filförteckning] |
hppa (inofficiell anpassning) | 3.0.8-9+b1 | 39.945,9 kbyte | 243.938,0 kbyte | [filförteckning] |
i386 | 3.0.8-9+b1 | 40.217,7 kbyte | 134.519,0 kbyte | [filförteckning] |
ia64 (inofficiell anpassning) | 3.0.8-9+b1 | 47.007,6 kbyte | 251.361,0 kbyte | [filförteckning] |
m68k (inofficiell anpassning) | 3.0.8-9+b1 | 39.216,5 kbyte | 104.658,0 kbyte | [filförteckning] |
mips64el | 3.0.8-9+b1 | 40.239,1 kbyte | 162.720,0 kbyte | [filförteckning] |
ppc64 (inofficiell anpassning) | 3.0.8-9+b1 | 39.313,8 kbyte | 164.987,0 kbyte | [filförteckning] |
ppc64el | 3.0.8-9+b1 | 40.087,6 kbyte | 163.384,0 kbyte | [filförteckning] |
riscv64 | 3.0.8-9+b2 | 48.075,4 kbyte | 181.375,0 kbyte | [filförteckning] |
s390x | 3.0.8-9+b1 | 42.882,6 kbyte | 138.623,0 kbyte | [filförteckning] |
sh4 (inofficiell anpassning) | 3.0.8-9+b1 | 42.743,1 kbyte | 156.082,0 kbyte | [filförteckning] |
sparc64 (inofficiell anpassning) | 3.0.8-9+b1 | 42.665,4 kbyte | 264.703,0 kbyte | [filförteckning] |
x32 (inofficiell anpassning) | 3.0.8-9+b1 | 38.337,8 kbyte | 125.068,0 kbyte | [filförteckning] |