Appraisal of molecular tailoring approach for large clusters

Journal of Chemical Physics

Volumn 138, Issue 10, 2013, Pages

  Sahu, Nityananda ^a   Yeole, Sachin D ^a,b   Gadre, Shridhar R ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b UNIVERSITY OF PUNE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; COMPUTATIONAL COSTS; COMPUTATIONAL RESOURCES; MANY-BODY ANALYSIS; MANY-BODY INTERACTION ANALYSIS; MOLECULAR TAILORING APPROACHES; MP2 LEVEL CALCULATIONS; NON-LINEAR SCALING;

CARBON DIOXIDE; ERRORS; GRAFTING (CHEMICAL);

CALCULATIONS;

EID: 84875132196     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4793706     Document Type: Article

References (54)

1. J. N. Oliaee, M. Dehghany, A. R. W. McKellar, and N. Moazzen-Ahmadi, J. Chem. Phys. 135, 044315 (2011); 10.1063/1.3615543
2. J. N. Oliaee, M. Dehghany, N. Moazzen-Ahmadi, and A. R. W. McKellar, Phys. Chem. Chem. Phys. 13, 1297 (2011). 10.1039/c0cp02311f
3. C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Patel, Science 336, 897 (2012); 10.1126/science.1220574
4. R. J. Saykally and D. J. Wales, Science 336, 814 (2012). 10.1126/science.1222007
5. B. Bandyopadhyay, T. C. Cheng, S. E. Wheeler, and M. A. Duncan, J. Phys. Chem. A 116, 7065 (2012); 10.1021/jp304091h
6. Y. Liu, M. A. Suhm, and P. Botschwina, Phys. Chem. Chem. Phys. 6, 4642 (2004). 10.1039/b408919g
7. J. S. Muenter, J. Chem. Phys. 94, 2781 (1991); 10.1063/1.459855
8. S. Tsuzuki, W. Klopper, and H.-P. Lüthi, J. Chem. Phys. 111, 3846 (1999); 10.1063/1.479688
9. T. Helgaker, W. Klopper, and D. P. Tew, Mol. Phys. 106, 2107 (2008); 10.1080/00268970802258591
10. R. Dawes, X. G. Wang, A. W. Jasper, and T. Carrington Jr., J. Chem. Phys. 133, 134304 (2010). 10.1063/1.3494542
11. D. Sprangler and R. E. Christoffersen, Int. J. Quantum Chem. 17, 1075 (1980). 10.1002/qua.560170605
12. W. Yang, Phys. Rev. A 44, 7823 (1991). 10.1103/PhysRevA.44.7823
13. M. Kobayashi and H. Nakai, Int. J. Quantum Chem. 109, 2227 (2009); 10.1002/qua.22111
14. T. Akama, M. Kobayashi, and H. Nakai, J. Comput. Chem. 28, 2003 (2007). 10.1002/jcc.20707
15. K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999); 10.1016/S0009-2614(99)00874-X
16. D. G. Fedorov, T. Ishida, M. Uebayasi, and K. Kitaura, J. Phys. Chem. A 111, 2722 (2007); 10.1021/jp0671042
17. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 123, 134103 (2005). 10.1063/1.2007588
18. W. Hua, T. Fang, W. Li, J. G. Yu, and S. Li, J. Phys. Chem. A 112, 10864 (2008); 10.1021/jp8026385
19. Z. Yang, S. Hua, W. Hua, and S. Li, J. Phys. Chem. A 114, 9253 (2010). 10.1021/jp1038267
20. R. P. A. Bettens and A. M. Lee, J. Phys. Chem. A 110, 8777 (2006); 10.1021/jp062104n
21. M. A. Collins, J. Chem. Phys. 127, 024104 (2007). 10.1063/1.2746025
22. S. R. Gadre, R. N. Shirsat, and A. C. Limaye, J. Phys. Chem. 98, 9165 (1994); 10.1021/j100088a013
23. V. Ganesh, R. K. Dongare, P. Balanarayan, and S. R. Gadre, J. Chem. Phys. 125, 104109 (2006); 10.1063/1.2339019
24. S. R. Gadre, and V. Ganesh, J. Theor. Comput. Chem. 5, 835 (2006). 10.1142/S021963360600260X
25. A. P. Rahalkar, V. Ganesh, and S. R. Gadre, J. Chem. Phys. 129, 234101 (2008); 10.1063/1.2978387
26. S. R. Gadre, K. V. J. Jose, and A. P. Rahalkar, J. Chem. Sci. 122, 47 (2010). 10.1007/s12039-010-0004-0
27. A. P. Rahalkar, S. D. Yeole, and S. R. Gadre, Theor. Chem. Acc. 131, 1095 (2012); 10.1007/s00214-012-1095-0
28. S. D. Yeole, N. Sahu, and S. R. Gadre, Phys. Chem. Chem. Phys. 14, 7718 (2012); 10.1039/c2cp23761j
29. S. D. Yeole and S. R. Gadre, J. Chem. Phys. 134, 084111 (2011). 10.1063/1.3556819
30. J. P. Furtado, A. P. Rahalkar, S. Shanker, P. Bandyopadhyay, and S. R. Gadre, J. Phys. Chem. Lett. 3, 2253 (2012). 10.1021/jz300663u
31. A. P. Rahalkar, M. Katouda, S. R. Gadre, and S. Nagase, J. Comput. Chem. 31, 2405 (2010). 10.1002/jcc.21533
32. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996). 10.1103/PhysRevLett.76.3168
33. A. D. Kulkarni, V. Ganesh, and S. R. Gadre, J. Chem. Phys. 121, 5043 (2004); 10.1063/1.1780156
34. D. G. Fedorov and K. Kitaura, J. Chem. Phys. 120, 6832 (2004); 10.1063/1.1687334
35. S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996). 10.1063/1.471605
36. A. S. Mahadevi, A. P. Rahalkar, S. R. Gadre, and G. N. Sastry, J. Chem. Phys. 133, 164308 (2010). 10.1063/1.3494536
37. D. M. Bates, J. R. Smith, and G. S. Tschumper, J. Chem. Theory Comput. 7, 2753 (2011). 10.1021/ct200176t
38. N. J. Mayhall and K. Raghavachari, J. Chem. Theory Comput. 8, 2669 (2012). 10.1021/ct300366e
39. V. C. Mota, P. J. S. B. Caridade, and A. J. C. Varandas, J. Phys. Chem. A 116, 3023 (2012). 10.1021/jp300031q
40. S. D. Yeole and S. R. Gadre, J. Chem. Phys. 132, 094102 (2010). 10.1063/1.3324702
41. A. P. Rahalkar, S. D. Yeole, V. Ganesh, and S. R. Gadre, in Linear Scaling Techniques in Computational Chemistry and Physics, edited by, R. Zaleśny, M. G. Papadopoulos, P. G. Mezey, and, J. Leszczynski, (Springer, Heidelberg, 2011).
42. S. Karthikeyan, E. Deepika, and P. Murugan, J. Phys. Chem. C 116, 5981 (2012). 10.1021/jp2042729
43. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
44. A. C. Limaye and S. R. Gadre, Curr. Sci. (India) 80, 1296 (2001);
45. V. Ganesh, J. Comput. Chem. 30, 661 (2009). 10.1002/jcc.21088
46. T. H. Dunning Jr. and P. J. Hay, in Modern Theoretical Chemistry, edited by, H. F. Schaefer III, (Plenum, New York 1976), Vol. 3.
47. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985); 10.1063/1.448799
48. W. R. Wadt and P. J. Hay, J. Chem. Phys. 82, 284 (1985); 10.1063/1.448800
49. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985). 10.1063/1.448975
50. U. Wedig, M. Dolg, H. Stoll, and H. Preuss, in Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, edited by, A. Veillard, (Reidel, Dordrecht, 1986);
51. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chem. Acc. 77, 123 (1990). 10.1007/BF01114537
52. M. J. Elrodt and R. J. Saykally, Chem. Rev. 94, 1975 (1994); 10.1021/cr00031a010
53. U. Góra, R. Podeszwa, W. Cencek and K. Szalewicz, J. Chem. Phys. 135, 224102 (2011). 10.1063/1.3664730
54. See supplementary material at http://dx.doi.org/10.1063/1.4793706 E-JCPSA6-138-024310 for Cartesian coordinates for MTA-optimized geometries of all the molecular clusters.