Parameter set "mio-0-1"
The set has been developed for organic molecules including O, N, C, H [PRB98], and S [JMS01]. Extensive test for molecules consisting of O N C and H can be found in [JCP05] and for the performance of S in [JMS01] and for the whole SONCH set in [JCTC06].
The ONCH set works quite well for peptide structures and conformation energies [CP01], the geometries of H-bonded systems are well reproduced while bonding energies are slightly understimated [PSS00].
Including dispersion energies, even stacked complexes like DNA base pairs are well treated [JCP01].
Relevant publications
| [PRB98] | Phys. Rev. B 58 (1998) 7260 | [JMS01] | J. Mol. Struc. (THEOCHEM) 541 (2001) 185 |
| [JCP05] | J. Chem. Phys 122 (122) 114110 | [JCTC06] | J. Chem. Theor. and Comput. 2006 |
| [JCP01] | J. Chem. Phys. 114 (2001) 5149 | [CP01] | Chem. Phys. 263 (2001) 203 |
| [PSS00] | Phys. Stat. Sol. b 217 (2000) 357. |
Publications to be cited
| O - N - C - H | [PRB98] |
| S - (O,N,C,H) | [JMS01] |
Download
You must login, in order to download the Slater-Koster files.
