Package: mpqc (2.3.1-22 and others)

Links for mpqc

Debian Resources:

Download Source Package mpqc:

Maintainers:

Debichem Team (QA Page, Mail Archive)
Michael Banck (QA Page)

External Resources:

Homepage [www.mpqc.org]

Similar packages:

programma MPQC (Massively Parallel Quantum Chemistry)

MPQC è un programma di chimica quantistica ab-initio. È specificamente progettato per elaborare molecole in modo altamente parallelo.

Può calcolare energie e gradienti per i seguenti metodi:

 * Hartree-Fock (HF) closed shell e Hartree-Fock open shell ristretto;
 * teoria del funzionale della densità (DFT);
 * teoria perturbativa closed shell di Moeller-Plesset del secondo
   ordine (MP2).

In aggiunta può calcolare le energie per i seguenti metodi:

 * teoria open shell MP2 e closed shell MP2 esplicitamente correlate
   (MP2-R12);
 * teoria perturbativa open shell di secondo ordine (OPT2[2]);
 * ZAPT2 (Z-averaged pertubation theory).

Include anche un ottimizzatore interno di coordinate geometriche.

MPQC è costruito sulla base del toolkit SC (Scientific Computing).

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

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dep: libblas3 [sparc64]

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or libblas.so.3

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

Libreria C GNU: librerie condivise
also a virtual package provided by libc6-udeb

dep: libc6 (>= 2.37) [loong64, sh4]

dep: libc6 (>= 2.38) [armel, armhf, hppa, i386, m68k, x32]
dep: libc6.1 (>= 2.31) [ia64]

Libreria C GNU: librerie condivise
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dep: libc6.1 (>= 2.34) [alpha]
dep: libevent-core-2.1-7t64 (>= 2.1.8-stable) [sparc64]

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

libreria per la notifica di eventi asincroni (pthreads)
dep: libgcc-s1 (>= 3.0) [not armel, armhf, hppa, ia64, m68k]

libreria di supporto a GCC

dep: libgcc-s1 (>= 3.5) [armel, armhf]
dep: libgcc-s2 (>= 4.2.1) [m68k]

libreria di supporto a GCC
dep: libgcc-s4 (>= 4.1.1) [hppa]

libreria di supporto a GCC
dep: libgfortran5 (>= 8) [sparc64]

libreria runtime per applicazioni GNU Fortran
dep: libhwloc15 (>= 2.10.0) [sparc64]

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dep: liblapack3 [sparc64]

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or liblapack.so.3

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

libreria per il passaggio di messaggi dalle alte prestazioni - libreria condivisa
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dep: libsc-data (= 2.3.1-22) [not ia64]
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dep: libstdc++6 (>= 5.2) [ia64]
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sug: mpqc-support

programma MPQC (Massively Parallel Quantum Chemistry) (strumenti ausiliari)

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]
loong64 (unofficial port)	2.3.1-22+b1	74.1 kB	332.0 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]