MNDO Plugin

Features & Capabilities

Fast total energy, charge density, structural, electronic, optical and thermodynamical and many other properties calculations at different levels of approximation such as MNDO, MNDO/C, MNDO/d. MNDO/3, CNDO/2, AM1, PM3, OM1 and OM2.

Summary

MNDO rapidly computes molecular properties: electronic structure, bond lengths, bond angles, dielectric properties, vibrational properties, NMR chemical shift as well as several thermodynamic properties (heat of formation, enthalpies, entropies, etc.).

MNDO implements several Hamiltonians (see above) which provides the capability to use appropriate parametrization for a given problem. Correlation effects can also be simulated via the Configuration Interaction scheme (CI) including the Graphical Unitary Group (GUGA-CI). MNDO technology is well suited for studying gas phase chemistry and exploring chemical reactivity in various fields.

MNDO is ideal for quick optimizations prior to more accurate calculations with other ab initio quantum techniques. This is of particular importance when a large library of molecules is to be analyzed within a screening workflow.

Parameters available: MNDO (H, Li-F, Mg-Cl, Zn, Ge, Be, Sn, I, Hg, Pb), MNDO/C (H, C, N, O), MNDO/d (similar to MNDO plus parameters for Na-Cl, Ti, Fe, Ni, Cu, Zn-Br, Zr, Pd-I, Hf, Hg, Tl), MNDO/3 (H, B-F & Si-Cl), CNDO/2 (H, Li-F) AM1 (H, B-O, Al-Cl, Zn, Ge, Br, Sn, I, Hg), PM3 (H, Be, C-F, Mg-Cl, Zn-Br, Cd-I, Hg-Bi), OM1 and OM2 (H, C-F). MNDO can benefit from the TRANSITION STATE LOCATOR in order to localize transition states using Linear / Quadratic Synchronous Transit (LST/QST) or Nudged Elastic Bands (NEB) techniques.

References

1. M. J. S. Dewar, W. Thiel, 1977. Journal of the American Chemical Society, 99, pp. 4899-4907.
2. W. Thiel, 1996. Adv. Chem. Phys., 93, pp. 703-757.
3. W. Thiel, 2003. Handbook of Molecular Physics and Quantum Chemistry, (Ed. S. Wilson), Bd. 2, Wiley, Chicester, pp. 487-502.
4. W. Thiel, A. A. Voityuk, 1996. J. Phys. Chem., 100, pp. 616-626.
5. S. Patchkovskii, W. Thiel, 1999. Journal of Computational Chemistry, 20, pp. 1220-1245.
6. W. Weber, W. Thiel, 2000. Theor. Chem. Acc., 103, pp. 495-506.
7. Koslowski, M. E. Beck, W. Thiel, 2003. Comput. Chem., 24, pp. 714-726.