Pakket: mpqc3 (0.0~git20170114-4.1) [debports]
Verwijzigingen voor mpqc3
Debian bronnen:
Het bronpakket downloaden:
Niet gevondenBeheerders:
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, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.15)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
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- dep: libgcc4 (>= 4.1.1)
- Pakket niet beschikbaar
-
- 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
- of liblapack.so.3
- virtueel pakket geboden door libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmpich12
- Shared libraries for MPICH
-
- dep: libopenbabel5
- Pakket niet beschikbaar
-
- dep: libstdc++6 (>= 5.2)
- GNU Standard C++ Library v3
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- dep: mpi-default-bin
- Standard MPI runtime programs (metapackage)
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- dep: mpqc3-data
- Massively Parallel Quantum Chemistry Program (data files)
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- dep: psi3
- Quantum Chemical Program Suite