Semi-empirical electronic structure and molecular dynamics


MolDS is a semi-empirical electronic structure and molecular dynamics package.

Features includes:

 * Semi-Empirical methods CNDO2, INDO, ZINDO/S, MNDO, AM1 and PM3
 * Excited States via Single Configuration Interaction (CIS)
 * Dispersion corrections to AM1 (AM1-D) and PM3 (PM3-D)
 * Pairwise Distance Directed Gaussian (PDDG) correction to PM3
 * Single-Point, geometry optimization, Molecular Dynamics (MD),
   Monte-Carlo (MC) and Polymer Molecular Dynamics (RPMD) type of

MolDS currently ships parameters for the elements H, C, N, O, and S.

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