Paket: mpqc3 (0.0~git20170114-4.1 och andra)
Länkar för mpqc3
Debianresurser:
Hämta källkodspaketet mpqc3:
- [mpqc3_0.0~git20170114-4.1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4.1.debian.tar.xz]
Ansvariga:
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
|
|
|
|
-
- dep: libatomic1 (>= 4.8) [armel]
- support library providing __atomic built-in functions
-
- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- eller libblas.so.3
- virtuellt paket som tillhandahålls av libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libc6 (>= 2.15) [ej alpha, arm64, ppc64el]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
- dep: libc6 (>= 2.17) [arm64, ppc64el]
-
- dep: libc6.1 (>= 2.17) [alpha]
- GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6.1-udeb
-
- dep: libgcc1 (>= 1:4.0) [ej arm64, hppa, i386, mips64el]
- Paketet inte tillgängligt
- dep: libgcc1 (>= 1:4.2) [i386]
- dep: libgcc1 (>= 1:4.5) [arm64, mips64el]
-
- dep: libgcc4 (>= 4.1.1) [hppa]
- Paketet inte tillgängligt
-
- dep: libgfortran3 (>= 4.6) [alpha]
- Paketet inte tillgängligt
-
- dep: libgfortran5 (>= 8) [ej alpha]
- 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, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
-
- dep: libmpich12
- Shared libraries for MPICH
-
- dep: libopenbabel4v5 [alpha]
- Paketet inte tillgängligt
-
- dep: libopenbabel5 [ej alpha]
- Paketet inte tillgängligt
-
- dep: libquadmath0 (>= 4.6) [amd64, i386, ppc64el]
- GCC Quad-Precision Math Library
-
- dep: libstdc++6 (>= 5.2)
- GNU standardbibliotek v3 för C++
-
- dep: libtbb2 [ej alpha, amd64, hppa]
- Paketet inte tillgängligt
- dep: libtbb2 (>= 2017~U7) [amd64]
-
- 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
Arkitektur | Version | Paketstorlek | Installerad storlek | Filer |
---|---|---|---|---|
alpha (inofficiell anpassning) | 0.0~git20170114-4 | 7.319,6 kbyte | 37.791,0 kbyte | [filförteckning] |
amd64 | 0.0~git20170114-4.1 | 7.314,4 kbyte | 33.519,0 kbyte | [filförteckning] |
arm64 | 0.0~git20170114-4.1 | 6.286,1 kbyte | 29.927,0 kbyte | [filförteckning] |
armel | 0.0~git20170114-4.1 | 6.288,2 kbyte | 30.584,0 kbyte | [filförteckning] |
armhf | 0.0~git20170114-4.1 | 6.246,4 kbyte | 22.836,0 kbyte | [filförteckning] |
hppa (inofficiell anpassning) | 0.0~git20170114-4.1 | 6.979,0 kbyte | 34.760,0 kbyte | [filförteckning] |
i386 | 0.0~git20170114-4.1 | 7.305,5 kbyte | 33.714,0 kbyte | [filförteckning] |
mips64el | 0.0~git20170114-4.1 | 5.715,9 kbyte | 38.263,0 kbyte | [filförteckning] |
ppc64 (inofficiell anpassning) | 0.0~git20170114-4.1 | 6.689,9 kbyte | 37.322,0 kbyte | [filförteckning] |
ppc64el | 0.0~git20170114-4.1 | 6.917,0 kbyte | 36.674,0 kbyte | [filförteckning] |