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Diffstat (limited to 'science/mopac/pkg-descr')
| -rw-r--r-- | science/mopac/pkg-descr | 16 |
1 files changed, 14 insertions, 2 deletions
diff --git a/science/mopac/pkg-descr b/science/mopac/pkg-descr index 18229a7d331d..a510745aeb45 100644 --- a/science/mopac/pkg-descr +++ b/science/mopac/pkg-descr @@ -1,2 +1,14 @@ -MOPAC7, semi-empirical (MNDO, AM1, PM3, MINDO/3) quantum-chemical -calculation written by James J. P. Stewart and co-workers. +MOPAC (Molecular Orbital PACkage) is a powerful computational chemistry +software that employs semi-empirical quantum chemistry methods to study +molecular and periodic structures. Developed since 1981, it offers a +balance of computational speed and accuracy for a wide range of +applications in chemistry and materials science. + +MOPAC implements various semi-empirical models, including AM1, PM3, PM6, +and PM7. It performs geometry optimization, transition-state optimization, +and vibrational analysis. Key features include solvation models (COSMO), +support for periodic boundary conditions, and the unique MOZYME solver +for rapid calculations on large systems, such as biomolecules and +materials. MOPAC also calculates gas-phase thermodynamics, molecular +polarizability, and integrates with numerous graphical user interfaces +and other chemistry software. It supports 83 elements of the periodic table. |