./biology/mopac, Molecular energy calculation program

[ CVSweb ] [ Homepage ] [ RSS ] [ Required by ] [ Add to tracker ]

Branch: pkgsrc-2021Q3, Version: 7.0nb1, Package name: mopac-7.0nb1, Maintainer: pkgsrc-users

MOPAC is a general-purpose semi-empirical molecular orbital package for the
study of chemical structures and reactions. The semi-empirical Hamiltonians
MNDO, MINDO/3, AM1, and PM3 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.

Master sites:

SHA1: 6d84877e515b95544941bb671cf18ec79e7498ef
RMD160: 9eabb1f0d81d4fdb7a633ca2367a984a69f84c4f
Filesize: 592.167 KB

Version history: (Expand)