Package: mpqc (2.3.1-22 and others)

[ Source: mpqc  ]

Massively Parallel Quantum Chemistry Program

MPQC er et ab-inito kvantum kemiprogram. Det er specielt designet til at beregne molekyler på en meget paralleliseret måde.

Programmet kan beregne energier og gradienter for de følgende metoder:

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

Derudover kan programmet beregne energier for de følgende metoder:

 * 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)

Programmet inkluderer også et internt optimiseringsprogram for koordinatgeometri.

MPQC er bygget oven på Scientific Computing Toolkit (SC).

Tags: 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

Other Packages Related to mpqc

• dep: libblas3 [sparc64]

  Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

  or libblas.so.3

  virtual package provided by 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: Delte biblioteker
  also a virtual package provided by 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: Delte biblioteker
  also a virtual package provided by libc6.1-udeb

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

• dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynkront hændelsespåmindelsesbibliotek (kerne)

• dep: libevent-pthreads-2.1-7t64 (>= 2.1.8-stable) [sparc64]

  Asynkront hændelsespåmindelsesbibliotek (ptråde)

• dep: libgcc-s1 (>= 3.0) [not armel, armhf, hppa, ia64, m68k]

  GCC støttebibliotek

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

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC støttebibliotek

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC støttebibliotek

• dep: libgfortran5 (>= 8) [sparc64]

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

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• dep: libint1 [sparc64]

  Evaluer heltallene i moderne atomar og molekylær teori

• dep: liblapack3 [sparc64]

  Bibliotek for lineære algebrarutiner 3 - delt version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.0.5) [ia64]

  Bibliotek til beskedvideresendelse med høj ydelse - delt bibliotek

• dep: libopenmpi3t64 (>= 4.1.6) [not armel, armhf, hppa, i386, ia64, m68k, sh4, x32]

  Bibliotek til beskedvideresendelse med høj ydelse - delt bibliotek

• dep: libsc-data (= 2.3.1-21) [ia64]

  Scientific Computing Toolkit - grundlæggende sæt og atomdata

  dep: libsc-data (= 2.3.1-22) [not ia64]

• dep: libsc7v5 (>= 2.3.1)

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• dep: libstdc++6 (>= 13.1) [not ia64]

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

• dep: libunwind8 [ia64]

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• dep: mpi-default-bin

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• dep: zlib1g (>= 1:1.1.4) [sparc64]

  Komprimeringsbibliotek - kørselstid

• sug: mpqc-support

  Massively Parallel Quantum Chemistry Program (understøttelsesværktøjer)

Download mpqc

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	2.3.1-22+b1	73.7 kB	316.0 kB	[list of files]
amd64	2.3.1-22+b1	80.6 kB	314.0 kB	[list of files]
arm64	2.3.1-22+b1	72.0 kB	314.0 kB	[list of files]
armel	2.3.1-22+b2	57.5 kB	204.0 kB	[list of files]
armhf	2.3.1-22+b2	57.9 kB	176.0 kB	[list of files]
hppa (unofficial port)	2.3.1-22+b2	64.7 kB	249.0 kB	[list of files]
i386	2.3.1-22+b2	69.2 kB	247.0 kB	[list of files]
ia64 (unofficial port)	2.3.1-21	86.5 kB	459.0 kB	[list of files]
m68k (unofficial port)	2.3.1-22+b2	67.0 kB	241.0 kB	[list of files]
mips64el	2.3.1-22+b1	71.8 kB	375.0 kB	[list of files]
ppc64 (unofficial port)	2.3.1-22+b1	77.7 kB	449.0 kB	[list of files]
ppc64el	2.3.1-22+b1	76.7 kB	378.0 kB	[list of files]
riscv64	2.3.1-22+b2	78.3 kB	314.0 kB	[list of files]
s390x	2.3.1-22+b1	76.3 kB	346.0 kB	[list of files]
sh4 (unofficial port)	2.3.1-22+b2	73.9 kB	248.0 kB	[list of files]
sparc64 (unofficial port)	2.3.1-22+b1	70.7 kB	1,094.0 kB	[list of files]
x32 (unofficial port)	2.3.1-22+b2	66.8 kB	220.0 kB	[list of files]