Tailoring approach for obtaining molecular orbitals of large systems

Journal of Chemical Sciences

Volumn 124, Issue 1, 2012, Pages 149-158

  Rahalkar, Anuja P ^a,b   Gadre, Shridhar R ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^b UNIVERSITY OF PUNE   (India)

Author keywords

Band gap; Density functional theory (DFT); Hartree Fock (HF) theory; Highest occupied molecular orbital (HOMO); Lowest unoccupied molecular orbital (LUMO); Molecular orbitals; Molecular tailoring approach; Orbital energies

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; DESIGN FOR TESTABILITY; ENERGY GAP; MEAN SQUARE ERROR; MOLECULAR ORBITALS; MOLECULAR PHYSICS; MOLECULES; QUANTUM CHEMISTRY;

HARTREE-FOCK THEORY; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR TAILORING APPROACHES; ORBITAL ENERGY;

DENSITY FUNCTIONAL THEORY;

EID: 84863705359     PISSN: 09743626     EISSN: 09737103     Source Type: Journal    
DOI: 10.1007/s12039-011-0202-4     Document Type: Review

References (36)

1. Mulliken R S 1951 J. Chem. Phys. 19 912
2. Mulliken R S 1966 Nobel Lecture Spectroscopy, Molecular Orbitals and Chemical Bonding; See, http://nobelprize.org/nobel-prizes/chemistry/laureates/ 1966/mulliken-lecture.html
3. Fukui K 1982 Science 218 747
4. Moliton A and Hiorns R C 2004 Polymer Int. 53 1397
5. For some recent studies, see Nguyen H T and Truong T N 2010 Chem. Phys. Lett. 499 263 and the references therein.
6. Koepnick B D, Lipscomb J S and Taylor D K 2010 J. Phys. Chem. A114 13228
7. Barden C and Schaefer H F, III 2000 J. Pure Appl. Chem. 72 1405
8. Spangler D and Christoffersen R E 1980 Int. J. Quant. Chem. 17 1075
9. a) Yang W 1991 Phys. Rev. A44, 7823
10. b) Zhao Q and Yang W 1995 J. Chem. Phys. 103 5674
11. Gadre S R, Shirsat R N and Limaye A C 1994 J. Phys. Chem. 98 9165
12. Babu K and S. R. Gadre S R 2003 J. Comp. Chem. 24 484
13. Babu K, Ganesh V, Gadre S R and Ghermani N E 2004 Theor. Chem. Acc. 111 255
14. Gadre S R and Ganesh V 2006 J. Theoret. Comput. Chem. 5 835
15. Ganesh V, Dongare R K, Balanarayan P and Gadre S R 2006 J. Chem. Phys. 125 104109
16. Rahalkar A P, Ganesh V and Gadre S R 2008 J. Chem. Phys. 129 234101
17. a) Elango M, Subramanian V, Rahalkar A P, Gadre S R and Sathyamurthy N 2008 J. Phys. Chem. A112 7699
18. b) Mahadevi S, Rahalkar AP, Gadre S R and Sastry G N 2010 J. Chem. Phys. 133 164308
19. Yeole S D and Gadre S R 2010 J. Chem. Phys. 132 094102
20. Rahalkar A P, Katouda M, Gadre S R and Nagase S 2010 J. Comput. Chem. 31 2405
21. Fedorov D G and Kitaura K 2009 J. Chem. Phys. 131 171106
22. Fedorov D G, Ishida T, Uebayasi M and Kitaura K 2007 J. Phys. Chem. A111 2722
23. Inadomi Y, Nakano T, Kitaura K and Nagashima U 2002 Chem. Phys. Lett. 364 139
24. Tsuneyuki S, Kobori T, Akagi K, Sodeyama K, Terakura K and Fukuyama H 2009 Chem. Phys. Lett. 476 104
25. Li W and Li S 2005 J. Chem. Phys. 122 194109
26. Akama T, Kobayashi M and Nakai H 2007 J. Comp. Chem. 28 2003
27. Bettens R P A and Lee A M 2006 J. Phys. Chem. A110 8777
28. Collins M A 2007 J. Chem. Phys. 127 24104
29. Kohn W 1996 Phys. Rev. Lett. 76 3168
30. Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S J, Windus T L, Dupuis M, Montgomery J A 1993 J. Comput. Chem. 14 1347. For further details: http://www.msg.ameslab. gov/GAMESS/GAMESS.html
31. a) Shirsat R N, Limaye A C and Gadre S R 1993 J. Comput. Chem. 14 445
32. b) Limaye A C and Gadre SR 1994 J. Chem. Phys. 100 1303
33. Muscat J, Wander A and Harrison N M 2001 Chem. Phys. Lett. 342 397
34. The package MeTA Studio available at: http://code. google.com/p/ metastudio/ See: Ganesh V2009 J. Comput. Chem. 30 661
35. Qiu L, Pabit S A, Roitberg A E and Hagen S J 2002 J. Am. Chem. Soc. 124 12952
36. Qian H, Negri F,Wang C andWang Z 2008 J. Am. Chem. Soc. 130 17970