Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method

Journal of Computational Chemistry

Volumn 22, Issue 14, 2001, Pages 1679-1690

  Ferenczy, György G ^a,c   Ángyán, János G ^b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b NANCY UNIVERSITÉ   (France)

^c Chinoin Pharmaceutical and Chemical Works Ltd   (Hungary)

Author keywords

Crystal stabilization energy calculation; Crystal structure prediction; Energy decomposition; Mixed QM MM; Molecular crystal

Indexed keywords

EID: 0035889757     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.1123     Document Type: Article

References (9)

1. Williams, D. E. J Chem Phys 1966, 45, 3770.
2. Kitaigorodsky, A. I. Molecular Crystals and Molecules; Academic Press: New York, 1973.
3. Pertsin, A. J.; Kitaigorodsky, A. I. The Atom-Atom Potential Method; Springer: Berlin, 1986.
4. Gavezzotti, A. J Am Chem Soc 1991, 113, 4622.
5. Dovesi, R.; Causá, M.; Orlando, R.; Roetti, C; Saunders, V. R. J Chem Phys 1990, 92, 7402.
6. Cox, S. R.; Williams, D. E. J Comput Chem 1981, 2, 304.
7. Cox, S. R.; Hsu, L.-Y; Williams, D. E. Acta Crystallogr A 1981, 37, 293.
8. Cox, S. R.; Williams, D. E. Acta Crystallogr B 1984, 40, 404.
9. Shoda, T.; Williams, D. E. J Mol Struct (Theochem) 1995, 357, 1.