Pakket: mopac (22.0.6+dfsg-1)
Verwijzigingen voor mopac
Debian bronnen:
Het bronpakket mopac downloaden:
Beheerders:
Externe bronnen:
- Homepage [openmopac.net]
Vergelijkbare pakketten:
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.
Andere aan mopac gerelateerde pakketten
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- dep: libblas3
- Basic Linear Algebra Reference implementations, shared library
- of libblas.so.3
- virtueel pakket geboden door libatlas3-base, libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial
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- dep: libc6 (>= 2.34)
- GNU C Bibliotheek: Gedeelde bibliotheken
Ook een virtueel pakket geboden door: libc6-udeb
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- dep: libgcc-s1 (>= 4.0)
- GCC support bibliotheek
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- dep: libgfortran5 (>= 10)
- Runtime library for GNU Fortran applications
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- dep: libgomp1 (>= 4.2.1)
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- dep: liblapack3
- Library of linear algebra routines 3 - shared version
- of liblapack.so.3
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