Package: mpqc (2.3.1-3)

Links for mpqc

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External Resources:

Homepage [www.mpqc.org]

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The Massively Parallel Quantum Chemistry Program

MPQC computes the properties of molecules through ab-initio methods. It can compute closed shell and general restricted open shell Hartree-Fock energies and gradients, density functional theory energies and gradients, second order open shell perturbation theory (OPT2[2]) and Z-averaged perturbation theory (ZAPT2) energies, and second order closed shell Moeller-Plesset perturbation theory energies and gradients. It also includes an internal coordinate geometry optimizer.

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

Tags: Field: Chemistry, Physics, Implemented in: C++, User Interface: Command Line, Role: Program, Scope: Utility

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dep: libblas3gf

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dep: libc6 (>= 2.7-1) [not alpha, ia64]

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dep: libc6.1 (>= 2.7-1) [alpha, ia64]

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dep: libgcc1 [ia64]

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dep: libgcc1 (>= 1:4.1.1-21) [not arm, armel, hppa, ia64]

dep: libgcc1 (>= 1:4.3) [arm, armel]
dep: libgcc4 (>= 4.1.1-21) [hppa]

GCC support library
dep: libgfortran3 [not arm, armel, hppa]

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dep: libgfortran3 (>= 4.3) [arm, armel, hppa]
dep: liblapack3gf

library of linear algebra routines 3 - shared version

or liblapack.so.3gf

virtual package provided by libatlas3gf-2.0, libatlas3gf-3dnow, libatlas3gf-altivec, libatlas3gf-base, libatlas3gf-sse, libatlas3gf-sse2, libatlas3gf-v9, liblapack3gf

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dep: libsc7

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dep: libstdc++6 (>= 4.2.1-4) [not armel]

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dep: libstdc++6 (>= 4.3) [armel]
dep: libunwind7 (>= 0.98.5-6) [ia64]

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sug: mpqc-support

Support programs and tools for MPQC

Download mpqc

Download for all available architectures
Architecture	Package Size	Installed Size	Files
alpha	376.6 kB	2268 kB	[list of files]
amd64	372.6 kB	2260 kB	[list of files]
arm	378.4 kB	2248 kB	[list of files]
armel	360.4 kB	2208 kB	[list of files]
hppa	385.0 kB	2304 kB	[list of files]
i386	333.4 kB	2232 kB	[list of files]
ia64	342.4 kB	2356 kB	[list of files]
mips	370.0 kB	2288 kB	[list of files]
mipsel	336.1 kB	2312 kB	[list of files]
powerpc	334.0 kB	2244 kB	[list of files]
s390	339.4 kB	2264 kB	[list of files]
sparc	338.1 kB	2256 kB	[list of files]