Molecular tailoring: An art of the possible for ab initio treatment of large molecules and molecular clusters

Challenges and Advances in Computational Chemistry and Physics

Volumn 13, Issue , 2011, Pages 199-225

  Rahalkar, Anuja P ^a,b   Yeole, Sachin D ^a,b   Ganesh, V ^c   Gadre, Shridhar R ^a,b  

^a UNIVERSITY OF PUNE   (India)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^c AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Density functional theory (DFT); Hartree Fock (HF) Theory; Large molecules; Linear scaling methods; Molecular tailoring approach (MTA); M ller Plesset second order perturbation (MP2) theory; conjugation

Indexed keywords

EID: 84865102481     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-90-481-2853-2_10     Document Type: Chapter

References (53)

1. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis, M, Montgomery JA (1993) J Comput Chem 14:1347. For further details, see: http://www.msg.ameslab.gov/GAMESS/GAMESS.html
2. Gaussian 03, Revision C.02, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery Jr JA, VrevenT, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M. Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski, VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P. Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian, Inc., Wallingford, CT
3. TURBOMOLE V6.0 2009, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989–2007, TURBOMOLE GmbH, since 2007; available from the website: http://www.turbomole.com
4. Barden C, Schaefer HF III, Pure J (2000) Appl Chem 72:1405
5. (a) Becke AD (1993) J Chem Phys 98:5648; (b) Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
6. Zhao Y, Truhlar DG (2006) J Phys Chem A (2006) 110:13126; Valero Z, Costa R, Moreitra IPR, Truhlar DG, (2008) F Illas 128:114103
7. (a) Gadre SR, Kulkarni SA, Limaye AC, Shirsat RN (1991) Zeit Phys-D: Atoms, Molecules and Clusters 18:357(b) Shirsat RN, Limaye AC, Gadre SR (1993) J Comput Chem 14:445 (c) Limaye AC, Gadre SR (1994) J Chem Phys 100 1303
8. Ufimtsev IS, Martinez TJ (2009) J Chem Theory Comput 5:2619
9. The package PetaChem, for quantum chemical calculations on graphics processors, available at http://www.petachem.com
10. Saebo S, Pulay P (1988) J Chem Phys 88:1884
11. Schütz M, Hetzer G, Werner H-J (1999) J Chem Phys 111:5691.
12. (a) Ishimura K, Pulay P, Nagase S (2006) J Comput Chem 27:407 (b) Ishimura K, Pulay P, Nagase S (2007) J Comput Chem 28:2034(c) Katouda M, Nagase S (2009) Int J Quant Chem 109:2121
13. Feyereisen M, Fitzgerald G, Komornicki A (1993) Chem Phys Lett 208:359
14. Weigend F, Häser M, Patzelt H, Ahlrichs R (1998) Chem Phys Lett 294:143
15. Spangler D, Christoffersen RE (1980) Int J Quant Chem 17:1075
16. Yang W (1991) Phys Rev A 44:7823
17. Lee C, Yang W (1992) J Chem Phys 96:2408
18. Zhao Q, Yang W (1995) J Chem Phys 102:9598
19. Gadre SR, Shirsat RN, Limaye AC (1994) J Phys Chem 98:9165
20. Babu K, Gadre SR (2003) J Comp Chem 24:484
21. Babu K, Ganesh V, Gadre SR, Ghermani NE (2004) Theor Chem Acc 111:255
22. Gadre SR, Babu K, Ganesh V (2005) In: Maheshwari SN (ed) Recent trends in practice and theory of information technology: proceedings of nrb seminar, Viva Books, New Delhi, p 86
23. Gadre SR, Ganesh V (2006) J Theory Comput Chem 5:835
24. Ganesh V, Dongare RK, Balanarayan P, Gadre SR (2006) J Chem Phys 125:104109
25. Gadre SR, Rahalkar AP, Ganesh V (2006) Indian Assoc Nucl Chem Allied Sci Bull 4:267
26. Elango M, Subramanian V, Rahalkar AP, Gadre SR, Sathyamurthy N (2008) J Phys Chem A 112:7699
27. Rahalkar AP, Ganesh V, Gadre SR (2008) J Chem Phys 129:234101
28. WebProp: Web Interface for Ab Initio Calculation of Molecular One-Electron Properties. Available for free academic use at http://chem.unipune.ernet.in/~tcg/webprop/See: Ganesh V, Kavathekar R, Rahalkar AP, Gadre SR (2008) J Comput Chem 29:488
29. WebMTA: Web interface for Ab Initio Calculations using Molecular Tailoring Approach. Available for free academic use at http://chem.unipune.ernet.in/~tcg/mtaweb See: Kavathekar R, Khire S, Ganesh V, Rahalkar AP, Gadre SR (2009) J Comp Chem 30:1167
30. Kitaura K, Ikeo E, Asada T, Nakano T, Uebayasi M (1999) Chem Phys Lett 313:701
31. Fedorov DG, Kitaura K (2004) J Chem Phys 120:6832
32. Fedorov DG, Ishida T, Uebayasi M, Kitaura K (2007) J Phys Chem A 111:2722
33. Fedorov DG, Jensen JH, Deka RC, Kitaura K (2008) J Phys Chem A 112:11808
34. Sawada T, Fedorov DG, Kitaura K (2009) Int J Quant Chem 109:2033
35. Fedorov DG, Ishimura K, Ishida T, Kitaura K, Pulay P, Nagase S (2007) J Comp Chem 28:1476
36. Rahalkar AP, Katouda M, Gadre SR, Nagase S (2010) J Comput Chem 31:2405
37. Li S, Ma J, Jiang Y (2002) J Comp Chem 23:237
38. Huo W, Fang T, Li W, Yu JG, Li S (2008) J Phys Chem A 112:10864
39. Zhang DW, Zhang JZH (2003) J Chem Phys 119:3599
40. Deev V, Collins MA (2005) J Chem Phys 122:154102
41. Collins MA (2007) J Chem Phys 127:024104
42. Bettens RPA, Lee AM (2006) J Phys Chem A 110:8777
43. Akama T, Kobayashi M, Nakai H (2007) J Comp Chem 28:2003
44. Kobayashi M, Nakai H (2009) Int J Quant Chem 109:2227
45. Jovan JKV, Gadre SR (2008) J Chem Phys 129:164314
46. Yeole SD, Gadre SR (2010) J Chem Phys 132:094102
47. The package MeTA Studio available at: http://code.google.com/p/metastudio/. See Ganesh V (2009) J Comp Chem 30:661
48. Qiu L, Pabit SA, Roitberg AE, Hagen SJ (2002) J Am Chem Soc 124:12952
49. Mahadevi S, Rahalkar AP, Gadre SR, Sastry GN (2010) J Chem Phys 133:164308
50. Jovan JKV, Gadre SR (2009) Int J Quant Chem 109:2238
51. Shirsat RN, Bapat SV, Gadre SR (1992) Chem Phys Lett 200:373
52. Kulkarni AD, Ganesh V, Gadre SR (2004) J Chem Phys 121:5043
53. Kohn W (1996) Phys Rev Lett 76:3168