Paket: mpqc3 (0.0~git20170114-4ubuntu1)

Länkar för mpqc3

Trisquelresurser:

Hämta källkodspaketet mpqc3:

Ansvarig:

Ubuntu Developers (E-postarkiv)

Original Maintainers:

Debichem Team (E-postarkiv)
Michael Banck

Externa resurser:

Hemsida [www.mpqc.org]

Liknande paket:

Massively Parallel Quantum Chemistry Program

MPQC3 is an ab-inito quantum chemistry program. It is especially designed to compute molecules in an explicitly-correlated fashion.

It can compute energies and gradients for the following methods:

 * Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Second-order Moeller-Plesset pertubation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Local MP2 (LMP2)
 * Explicitly-correlated density-fitted MP2 (DF-MP2-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles
   (DF-CCSD-F12)
 * Explicitly-correlated density-fitted coupled-cluster singles doubles with
   perturbative triples (DF-CCSD(T)-F12)
 * Explicitly-correlated density-fitted complete active space SCF
   (DF-CASSCF-F12)
 * Explicitly-correlated density-fitted multi-reference configuration
   interaction (DF-MRCI-F12)

It also includes an internal coordinate geometry optimizer.

Andra paket besläktade med mpqc3

beror

rekommenderar

föreslår

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

eller libblas.so.3

virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libopenblas-base
dep: libc6 (>= 2.17)

GNU C Library: Shared libraries
också ett virtuellt paket som tillhandahålls av libc6-udeb
dep: libgcc1 (>= 1:4.0) [amd64]

GCC support library

dep: libgcc1 (>= 1:4.2) [i386]
dep: libgfortran4 (>= 7)

Runtime library for GNU Fortran applications
dep: libint2-2

Computation Chemistry Integral Evaluation Library
dep: liblapack3

Library of linear algebra routines 3 - shared version

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas-base
dep: libmpich12

Shared libraries for MPICH
dep: libstdc++6 (>= 5.2)

GNU Standard C++ Library v3
dep: libtbb2

parallelism library for C++ - runtime files
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: mpqc3-data

Massively Parallel Quantum Chemistry Program (data files)
dep: psi3

Quantum Chemical Program Suite

Hämta mpqc3

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
amd64	7.613,4 kbyte	36443 kbyte	[filförteckning]
i386	7.665,9 kbyte	36443 kbyte	[filförteckning]

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