Ab initio energies of nonconducting crystals by systematic fragmentation

Journal of Chemical Physics

Volumn 127, Issue 13, 2007, Pages

  Netzloff, Heather M ^a   Collins, Michael A ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; POLYMORPHISM;

AB INITIO ENERGIES; FRAGMENTATION METHODS; HARTREE-FOCK APPROXIMATION; NONCONDUCTING CRYSTALS; SYSTEMATIC FRAGMENTATION; TRIPLE EXCITATIONS;

CRYSTAL LATTICES;

EID: 34948848206     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768534     Document Type: Article

References (20)

1. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Chem. Phys. Lett. 394, 334 (2004).
2. V. R. Saunders, R. Dovesi, and C. Roetti, CRYSTAL03 User's Manual, Torino, Italy, 2003.
3. C. Pisani, M. Busso, G. Capecchi, S. Casassa, R. Dovesi, L. Maschio, C. Zicovich-Wilson, and M. Schutz, J. Chem. Phys. 122, 94113 (2005).
4. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
5. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330 (1999).
6. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001).
7. A. Luchow and J. B. Anderson, Annu. Rev. Phys. Chem. 51, 501 (2000).
8. N. L. Allinger, J. Am. Chem. Soc. 99, 8127 (1977).
9. N. L. Allinger, Y. H. Yuh, and J. H. Lii, J. Am. Chem. Soc. 111, 8551 (1989).
10. A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
11. F. Cortes-Guzman and R. F. W. Bader, Chem. Phys. Lett. 379, 183 (2003).
12. D. W. Zhang and J. Z. H. Zhang, J. Chem. Phys. 119, 3599 (2003).
13. V. Deev and M. A. Collins, J. Chem. Phys. 122, 154102 (2005).
14. M. A. Collins and V. Deev, J. Chem. Phys. 125, 104104 (2006).
15. S. Humbel, R. D. J. Froese, T. Matsubara, S. Sieber, and K. Morokuma, J. Phys. Chem. 100, 19357 (1996).
16. See EPAPS Document No. E-JCPSA6-127-318732 for the summary of crystal structure properties. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
17. D. Palmer and M. Conley, CRYSTALMAKER 7.0.2, CrystalMaker Software Ltd., Oxfordshire, UK, 2005.
18. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Gaussian, Inc., Pittsburg, PA, 2003.
19. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, Oxford, 1996).
20. I. Adamovic and M. S. Gordon, Mol. Phys. 103, 379 (2005).