Paket: mopac (22.1.1-2)

Länkar för mopac

Debianresurser:

Hämta källkodspaketet mopac:

Ansvariga:

Debichem Team (QA-sida, E-postarkiv)
Michael Banck (QA-sida)

Externa resurser:

Hemsida [openmopac.net]

Liknande paket:

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.

Andra paket besläktade med mopac

beror

rekommenderar

föreslår

enhances

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 (>= 2.34)

GNU C-bibliotek: Delade bibliotek
också ett virtuellt paket som tillhandahålls av libc6-udeb
dep: libgcc-s1 (>= 4.0)

GCC stödbibliotek
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

eller liblapack.so.3

virtuellt paket som tillhandahålls av libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

Hämta mopac

Hämtningar för alla tillgängliga arkitekturer
Arkitektur	Paketstorlek	Installerad storlek	Filer
i386	1.793,1 kbyte	10.484,0 kbyte	[filförteckning]