Transferability of parameters of strictly local geminals' wave function and possibility of sequential derivation of molecular mechanics

Journal of Computational Chemistry

Volumn 26, Issue 5, 2005, Pages 491-505

  Tokmachev, A M ^a,b   Tchougreeff A L ^b  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

Molecular mechanics (MM); Quantum classical schemes

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; HARMONIC ANALYSIS; IONIZATION; NITROGEN COMPOUNDS; QUANTUM THEORY;

MOLECULAR ENERGY; MOLECULAR MECHANICS (MM); QUANTUM/CLASSICAL SCHEMES; STRICTLY LOCAL GEMINALS (SLG);

MOLECULAR DYNAMICS;

EID: 16244404241     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20188     Document Type: Article

References (53)

1. Dashevskii, V. G. Conformations of Organic Molecules; Khimiya: Moscow, Russia, 1974.
2. Burkert, U.; Allinger, N. Molecular Mechanics; ACS: Washington, DC, 1982.
3. Goedecker, S. Rev Mod Phys 1999, 71, 1085.
4. Wu, S. Y.; Jayanthi, C. S. Phys Rep 2002, 358, 1.
5. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
6. Gao, J. In Reviews in Computational Chemistry; VCH Publishers, Inc.: New York, 1996.
7. Sherwood, P. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC Series, 3, John von Neumann Institute for Computing: Jülich, 2000.
8. Tchougréeff, A. L.; Tokmachev, A. M. In Advanced Topics in Theoretical Chemical Physics; Maruani, J.; Lefebvre, R.; Brändas, E., Eds.; Kluwer: Dordrecht, 2003.
9. Tchougréeff, A. L. Phys Chem Chem Phys 1999, 1, 1051.
10. Tokmachev, A. M.; Tchougréeff, A. L.; Misurkin, I. A. J Mol Struct (Theochem) 2000, 506, 17.
11. Tokmachev, A. M.; Tchougréeff, A. L. Int J Quantum Chem 2001, 84, 39.
12. Allinger, N. L. J Am Chem Soc 1977, 99, 8127.
13. Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J Am Chem Soc 1989, 111, 8551.
14. Jorgensen, W. L.; Tirado-Rives, J. J Am Chem Soc 1988, 110, 1657.
15. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comp Chem 1983, 4, 187.
16. Cornell, W. D.; Ciepak, P.; Bayly, C. I.; Gould, I. R.; Merz, K.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. J Am Chem Soc 1995, 117, 5179.
17. Halgren, T. A. J Comp Chem 1996, 17, 490.
18. Allinger, N. L.; Chen, K.; Lii, J.-H. J Comp Chem 1996, 17, 642.
19. Comba, P.; Hambley, T. W. Molecular Modeling; VCH Publishers: Weinheim, 1995.
20. Kozelka, J. In Metal Ions in Biological Systems, Sigel, A.; Sigel, H., Eds.; Marcel Dekker Inc.: New York, 1996, vol. 33.
21. Pletnev, I. V.; Melnikov, V. L. Russ Chem Bull 1997, 46, 1278.
22. Daudey, J.-P.; Malrieu, J.-P.; Rojas, O. In Localization and Delocalization in Quantum Chemistry, Vol. 1. Atoms and Molecules in the Ground State; Chalvet, O.; Daudel, R.; Diner, S.; Malrieu, J.-P., Eds.; D. Reidel Publ.: Dordrecht, 1975.
23. Diner, S.; Malrieu, J.-P.; Claverie, P. Theor Chim Acta 1969, 13, 1.
24. Allen, T. L.; Shull, H. J Chem Phys 1961, 35, 1644.
25. Tokmachev, A. M.; Tchougréeff, A. L. J Comp Chem 2001, 22, 752.
26. Tokmachev, A. M.; Tchougréeff, A. L. J Phys Chem A 2003, 107, 358.
27. Tokmachev, A. M.; Tchougréeff, A. L. Int J Quantum Chem 2001, 85, 109.
28. Tokmachev, A. M.; Tchougréeff, A. L. Int J Quantum Chem 2002, 88, 403.
29. Tchougréeff, A. L.; Tokmachev, A. M. Int J Quantum Chem 2004, 96, 175.
30. Tchougréeff, A. L.; Tokmachev, A. M. Int J Quantum Chem 2004, 100, 667.
31. Tchougréeff, A. L. J Mol Struct (Theochem) 2003, 630, 243.
32. Fock, V. A.; Veselov, M. G.; Petrashen, M. I. J Exp Theor Phys 1940, 10, 723.
33. Weinbaum, S. J Chem Phys 1933, 1, 593.
34. Bingham, R. C.; Dewar, M. J. S.; Lo, D. H. J Am Chem Soc 1975, 97, 1302.
35. Parks, J. M.; Parr, R. G. J Chem Phys 1958, 28, 335.
36. Abrikosov, A. A.; Gor'kov, L. P.; Dzyaloshinskii, I. Ye. Quantum Field Theoretical Methods in Statistical Physics; Pergamon: Oxford, 1965.
37. Poincaré, H. La Science et l'Hypotése; Flammarion: Paris, France, 1923.
38. Pupyshev, V. I.; Panchenko, Y. N.; Bock, C. W.; Pongor, G. J Chem Phys 1991, 94, 1247.
39. Ermer, O.; Lifson, S. J Am Chem Soc 1973, 95, 4121.
40. Volkenstein, M. V.; Gribov, L. A.; Elyashevich, M. A.; Stepanov, B. I. Molecular Vibrations; Nauka: Moscow, Russia, 1972.
41. Chang, S.; McNally, D.; Shary-Tehrany, S.; Hickey, M. J.; Boyd, R. H. J Am Chem Soc 1970, 92, 3109.
42. Pearson, R. G. Symmetry Rules for Chemical Reactions; Wiley: New York, 1976.
43. Kostrikin, A. I.; Manin, Yu. I. Linear Algebra and Geometry; Nauka: Moscow, Russia, 1986.
44. Fisher-Hjalmars, I. In Modern Quantum Chemistry. Istanbul Lectures; Sinanoǧlu, O., Ed.; Academic Press: New York, 1965.
45. Stepanov, N. F.; Koptev, G. S.; Pupyshev, V. I.; Panchenko, Yu. N. In Modern Problems of Physical Chemistry; MSU Publ.: Moscow, Russia, 1979, vol. 11.
46. Meyer, A. Y. In Theoretical Models of Chemical Bonding, Part 1; Maksić, Z. B., Ed.; Springer: Heidelberg, 1989.
47. Ferenczy, G. G.; Csonka, G. I.; Náray-Szabó, G.; Ángyán, J. G. J Comp Chem 1998, 19, 38.
48. Náray-Szabó, G. Comput Chem 2000, 24, 287.
49. Reuter, N.; Dejaegere, A.; Maigret, B.; Karplus, M. J Phys Chem A 2000, 104, 1720.
50. Field, M. J.; Albe, M.; Bret, C.; Proust-de Martin, F.; Thomas, A. J Comput Chem 2000, 21, 1088.
51. Mayer, I. J Phys Chem 1996, 100, 6249.
52. Mayer, I. Chem Phys Lett 2000, 332, 381.
53. Mayer, I. Chem Phys Lett 2003, 382, 265.