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Pakket: mpqc (2.3.1-22)

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Massively Parallel Quantum Chemistry Program

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

It can compute energies and gradients for the following methods:

 * Closed shell and general restricted open shell Hartree-Fock (HF)
 * Density Functional Theory (DFT)
 * Closed shell second-order Moeller-Plesset perturbation theory (MP2)

Additionally, it can compute energies for the following methods:

 * Open shell MP2 and closed shell explicitly correlated MP2 theory (MP2-R12)
 * Second order open shell pertubation theory (OPT2[2])
 * Z-averaged pertubation theory (ZAPT2)

It also includes an internal coordinate geometry optimizer.

MPQC is built upon the Scientific Computing Toolkit (SC).

Tags: Field: Chemistry, Physics, Implemented in: implemented-in::c++, interface::commandline, User Interface: Graphical User Interface, interface::x11, role::program, Scope: Utility, Interface Toolkit: GTK, X Window Systeem: Application

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Pakket downloaden voor alle beschikbare platforms
Platform Pakketgrootte Geïnstalleerde grootte Bestanden
amd64 80,6 kB317,0 kB [overzicht]
arm64 71,8 kB313,0 kB [overzicht]
armel 57,1 kB247,0 kB [overzicht]
armhf 57,8 kB183,0 kB [overzicht]
i386 81,8 kB299,0 kB [overzicht]
mips64el 71,7 kB374,0 kB [overzicht]
mipsel 71,6 kB349,0 kB [overzicht]
ppc64el 76,5 kB377,0 kB [overzicht]
s390x 76,3 kB345,0 kB [overzicht]