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Package: mpqc3 (0.0~git20170114-4) [debports]
Links for mpqc3
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Download Source Package :
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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
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- or libblas.so.3
- virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6.1 (>= 2.17)
- Biblioteca de C de GNU: Bibliotecas compartidas
also a virtual package provided by libc6.1-udeb
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- dep: libgcc1 (>= 1:4.0)
- Package not available
-
- dep: libgfortran3 (>= 4.6)
- Package not available
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- dep: libint2-2
- Computation Chemistry Integral Evaluation Library
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- or liblapack.so.3
- virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libmpich12
- Shared libraries for MPICH
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- dep: libopenbabel4v5
- Package not available
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- dep: libstdc++6 (>= 5.2)
- biblioteca estándar de C++ de GNU 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
Download mpqc3
Architecture | Package Size | Installed Size | Files |
---|---|---|---|
alpha (unofficial port) | 7,319.6 kB | 37,791.0 kB | [list of files] |