Package: mpqc3 (0.0~git20170114-4.1)

Links for mpqc3

Debian Resources:

Download Source Package mpqc3:

Maintainers:

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

External Resources:

Homepage [www.mpqc.org]

Similar packages:

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.

Other Packages Related to mpqc3

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis2-openmp, libblis2-pthread, libblis2-serial, libopenblas-base
dep: libc6 (>= 2.15)

GNU C könyvtár: megosztott könyvtárak
also a virtual package provided by libc6-udeb
dep: libgcc1 (>= 1:4.2)

GCC támogató programkönyvtár
dep: libgfortran5 (>= 8)

Runtime library for GNU Fortran applications
dep: libint2-2

Computation Chemistry Integral Evaluation Library
dep: liblapack3

Library of linear algebra routines 3 - shared version

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas-base
dep: libmpich12

Shared libraries for MPICH
dep: libopenbabel5

Chemical toolbox library
dep: libquadmath0 (>= 4.6)

GCC Quad-Precision Math Library
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

Download mpqc3

Download for all available architectures
Architecture	Package Size	Installed Size	Files
i386	7,305.5 kB	33,714.0 kB	[list of files]