Package: mpqc3 (0.0~git20170114-4.1 and others)
Links for mpqc3
Debian Resources:
Download Source Package mpqc3:
- [mpqc3_0.0~git20170114-4.1.dsc]
- [mpqc3_0.0~git20170114.orig.tar.gz]
- [mpqc3_0.0~git20170114-4.1.debian.tar.xz]
Maintainers:
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.
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Download mpqc3
Architecture | Version | Package Size | Installed Size | Files |
---|---|---|---|---|
alpha (unofficial port) | 0.0~git20170114-4 | 7,319.6 kB | 37,791.0 kB | [list of files] |
amd64 | 0.0~git20170114-4.1 | 7,314.4 kB | 33,519.0 kB | [list of files] |
arm64 | 0.0~git20170114-4.1 | 6,286.1 kB | 29,927.0 kB | [list of files] |
armel | 0.0~git20170114-4.1 | 6,288.2 kB | 30,584.0 kB | [list of files] |
armhf | 0.0~git20170114-4.1 | 6,246.4 kB | 22,836.0 kB | [list of files] |
hppa (unofficial port) | 0.0~git20170114-4.1 | 6,979.0 kB | 34,760.0 kB | [list of files] |
i386 | 0.0~git20170114-4.1 | 7,305.5 kB | 33,714.0 kB | [list of files] |
mips64el | 0.0~git20170114-4.1 | 5,715.9 kB | 38,263.0 kB | [list of files] |
ppc64 (unofficial port) | 0.0~git20170114-4.1 | 6,689.9 kB | 37,322.0 kB | [list of files] |
ppc64el | 0.0~git20170114-4.1 | 6,917.0 kB | 36,674.0 kB | [list of files] |