Paket: mpqc (2.3.1-22 och andra)

[ Källkod: mpqc  ]

Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

Märken: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window System: Application

Andra paket besläktade med mpqc

• dep: libblas3 [sparc64]

  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

• dep: libc6 (>= 2.34) [amd64, arm64, mips64el, ppc64, ppc64el, riscv64, s390x, sparc64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6-udeb

  dep: libc6 (>= 2.37) [sh4]

  dep: libc6 (>= 2.38) [armel, armhf, hppa, i386, m68k, x32]

• dep: libc6.1 (>= 2.31) [ia64]

  GNU C-bibliotek: Delade bibliotek
  också ett virtuellt paket som tillhandahålls av libc6.1-udeb

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

• 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 (>= 3.0) [ej armel, armhf, hppa, ia64, m68k]

  GCC stödbibliotek

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC stödbibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC stödbibliotek

• dep: libgfortran5 (>= 8) [sparc64]

  Runtime library for GNU Fortran applications

• dep: libhwloc15 (>= 2.10.0) [sparc64]

  Hierarchical view of the machine - shared libs

• dep: libint1 [sparc64]

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3 [sparc64]

  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: libopenmpi3 (>= 4.0.5) [ia64]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [ej armel, armhf, hppa, i386, ia64, m68k, sh4, x32]

  high performance message passing library -- shared library

• dep: libsc-data (= 2.3.1-21) [ia64]

  Scientific Computing Toolkit (basis set and atom data)

  dep: libsc-data (= 2.3.1-22) [ej ia64]

• dep: libsc7v5 (>= 2.3.1)

  Scientific Computing Toolkit (library)

• dep: libstdc++6 (>= 13.1) [ej ia64]

  GNU standardbibliotek v3 för C++

  dep: libstdc++6 (>= 5.2) [ia64]

• dep: libunwind8 [ia64]

  library to determine the call-chain of a program - runtime

• dep: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• dep: zlib1g (>= 1:1.1.4) [sparc64]

  Kompressionsbibliotek - körtidspaket

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (support tools)

Hämta mpqc

Hämtningar för alla tillgängliga arkitekturer

Arkitektur	Version	Paketstorlek	Installerad storlek	Filer
alpha (inofficiell anpassning)	2.3.1-22+b1	73,7 kbyte	316,0 kbyte	[filförteckning]
amd64	2.3.1-22+b1	80,6 kbyte	314,0 kbyte	[filförteckning]
arm64	2.3.1-22+b1	72,0 kbyte	314,0 kbyte	[filförteckning]
armel	2.3.1-22+b2	57,5 kbyte	204,0 kbyte	[filförteckning]
armhf	2.3.1-22+b2	57,9 kbyte	176,0 kbyte	[filförteckning]
hppa (inofficiell anpassning)	2.3.1-22+b2	64,7 kbyte	249,0 kbyte	[filförteckning]
i386	2.3.1-22+b2	69,2 kbyte	247,0 kbyte	[filförteckning]
ia64 (inofficiell anpassning)	2.3.1-21	86,5 kbyte	459,0 kbyte	[filförteckning]
m68k (inofficiell anpassning)	2.3.1-22+b2	67,0 kbyte	241,0 kbyte	[filförteckning]
mips64el	2.3.1-22+b1	71,8 kbyte	375,0 kbyte	[filförteckning]
ppc64 (inofficiell anpassning)	2.3.1-22+b1	77,7 kbyte	449,0 kbyte	[filförteckning]
ppc64el	2.3.1-22+b1	76,7 kbyte	378,0 kbyte	[filförteckning]
riscv64	2.3.1-22+b2	78,3 kbyte	314,0 kbyte	[filförteckning]
s390x	2.3.1-22+b1	76,3 kbyte	346,0 kbyte	[filförteckning]
sh4 (inofficiell anpassning)	2.3.1-22+b2	73,9 kbyte	248,0 kbyte	[filförteckning]
sparc64 (inofficiell anpassning)	2.3.1-22+b1	70,7 kbyte	1.094,0 kbyte	[filförteckning]
x32 (inofficiell anpassning)	2.3.1-22+b2	66,8 kbyte	220,0 kbyte	[filförteckning]