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[ Bron: mpqc3 ]
Pakket: mpqc3 (0.0~git20170114-4ubuntu1)
Verwijzigingen voor mpqc3
Trisquel bronnen:
Het bronpakket mpqc3 downloaden:
- [mpqc3_0.0~git20170114-4ubuntu1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4ubuntu1.debian.tar.xz]
Beheerder:
Original Maintainers:
- Debichem Team (Mailarchief)
- Michael Banck
Externe bronnen:
- Homepage [www.mpqc.org]
Vergelijkbare pakketten:
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.
Andere aan mpqc3 gerelateerde pakketten
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libopenblas-base
-
- dep: libc6 (>= 2.17)
- GNU C Library: Shared libraries
Ook een virtueel pakket geboden door: libc6-udeb
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- 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
- of liblapack.so.3
- virtueel pakket geboden door 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)
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- dep: mpqc3-data
- Massively Parallel Quantum Chemistry Program (data files)
-
- dep: psi3
- Quantum Chemical Program Suite