Paquet : mopac (23.1.2-1)

Liens pour mopac

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Télécharger le paquet source mopac :

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Ressources externes :

Page d'accueil [openmopac.net]

Paquets similaires :

Molecular Orbital PACkage (MOPAC)

MOPAC is a general-purpose semiempirical molecular orbital package for the study of solid state and molecular structures and reactions.

The semiempirical Hamiltonians MNDO, AM1, PM3, PM6, RM1, MNDO-d and PM7 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry.

Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location routine and two transition state optimizing routines are available. For users to get the most out of the program, they must understand how the program works, how to enter data, how to interpret the results, and what to do when things go wrong.

Autres paquets associés à mopac

dépendances

recommandations

suggestions

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

ou libblas.so.3

paquet virtuel fourni par libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6 (>= 2.35) [amd64]

GNU C Library: Shared libraries
un paquet virtuel est également fourni par libc6-udeb

dep: libc6 (>= 2.38) [arm64]
dep: libgcc-s1 (>= 4.0)

GCC support library
dep: libgfortran5 (>= 10)

Runtime library for GNU Fortran applications
dep: libgomp1 (>= 4.2.1)

GCC OpenMP (GOMP) support library
dep: liblapack3

Library of linear algebra routines 3 - shared version

ou liblapack.so.3

paquet virtuel fourni par liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

Télécharger mopac

Télécharger pour toutes les architectures proposées
Architecture	Taille du paquet	Espace occupé une fois installé	Fichiers
amd64	1 988,6 ko	10 096,0 ko	[liste des fichiers]
arm64	1 753,6 ko	9 366,0 ko	[liste des fichiers]