Package: mopac (22.1.1-2) [debports]

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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.

Other Packages Related to mopac

depends

recommends

suggests

enhances

dep: libblas3

Basic Linear Algebra Reference implementations, shared library

or libblas.so.3

virtual package provided by libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
dep: libc6.1 (>= 2.34)

GNU C Library: Shared libraries
also a virtual package provided by libc6.1-udeb
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

or liblapack.so.3

virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

Download mopac

Download for all available architectures
Architecture	Package Size	Installed Size	Files
alpha (unofficial port)	1,814.3 kB	10,394.0 kB	[list of files]