MOPAC 7

2013-03-04 00:00 | Source

Fortran
Public Domain
Quantum Mechanics

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 resperivative with respect to molecular geometry.