What is the best density functional to describe water clusters: Evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1-10)

Theoretical Chemistry Accounts

Volumn 130, Issue 2-3, 2011, Pages 341-352

  Li, Fengyu ^a,c   Wang, Lu ^a   Zhao, Jijun ^a   Xie, John Rui Hua ^b   Riley, Kevin E ^c,d   Chen, Zhongfang ^c  

^a DALIAN UNIVERSITY OF TECHNOLOGY   (China)

^b XI'AN JIAOTONG UNIVERSITY   (China)

^c UNIVERSITY OF PUERTO RICO   (Puerto Rico)

^d INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

Author keywords

Basis set; CCSD(T); Density functional theory; Dipole moment; MP2; Relative energies; Stabilization energy; Structures; Vibrational frequencies; Water cluster

Indexed keywords

EID: 81555201456     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-011-0989-6     Document Type: Article

References (131)

1. Ludwing R (2001) Angew Chem Int Ed 40: 1808-1827.
2. Ball P (2008) Chem Rev 108: 74-108.
3. Dyke TR (1977) J Chem Phys 66: 492-497.
4. Dyke TR, Mack KM, Muenter JS (1977) J Chem Phys 66: 498-510.
5. Odurola JA, Dyke TR (1980) J Chem Phys 72: 5062-5070.
6. Curtiss LA, Frurip DJ, Blander M (1979) J Chem Phys 71: 2703-2711.
7. Bentwood RM, Barnes AJ, Orville-Thomas WJ (1980) J Mol Spectrosc 84: 391-404.
8. Vernon MF, Krajnovich DJ, Kwok HS, Lisy JM, Sben YR, Lee YT (1982) J Chem Phys 77: 47-57.
9. Coker DF, Miller RE, Watts RO (1985) J Chem Phys 82: 3554-3562.
10. Wuelfert S, Herren D, Leutwyler S (1987) J Chem Phys 86: 3751-3753.
11. Engdahl A, Nelander B (1987) J Chem Phys 86: 4831-4837.
12. Knochenmuss R, Leutwyler S (1989) J Chem Phys 91: 1268-1278.
13. Pugliano N, Saykally RJ (1992) Science 257: 1937-1940.
14. Huisken F, Kaloudis M, Kulcke A (1996) J Chem Phys 104: 17-25.
15. Liu K, Brown MG, Carter C, Saykally RJ, Gregory JK, Clary DC (1996) Nature 381: 501-503.
16. Buck U, Ettischer I, Melzer M, Buch V, Sadlej J (1998) Phys Rev Lett 80: 2578-2581.
17. Brudermann J, Melzer M, Buck U, Kazimirski JK, Sadlej J, Buch V (1999) J Chem Phys 110: 10649-10652.
18. Gregory JK, Clary DC, Liu K, Brown MG, Saykally RJ (1997) Science 275: 814-817.
19. Goss LM, Sharpe SW, Blake TA, Vaida V, Brault JW (1999) J Phys Chem A 103: 8620-8624.
20. Sadlej J, Buch V, Kazimirski JK, Buck U (1999) J Phys Chem A 103: 4933-4947.
21. Kim KS, Dupuis M, Lie GC, Clementi E (1986) Chem Phys Lett 131: 451-462.
22. Kim K, Jordan KD (1994) J Phys Chem 98: 10089-10094.
23. Xantheas SS, Burnham CJ, Harrison RJ (2002) J Chem Phys 116: 1493-1499.
24. Anderson JA, Tschumper GS (2006) J Phys Chem A 110: 7268-7271.
25. Bryantsev VS, Diallo MS, van Duin ACT, Goddard WA (2009) J Chem Theory Comput 5: 1016-1026.
26. Kim J, Lee JY, Lee S, Mhin BJ, Kim KS (1995) J Chem Phys 102: 310-317.
27. Lee HM, Suh SB, Kim KS (2001) J Chem Phys 114: 10749-10756.
28. Xantheasas SS, Aprà E (2004) J Chem Phys 120: 823-828.
29. Estrin DA, Paglieri L, Corongiu G, Clementi E (1996) J Phys Chem 100: 8701-8711.
30. Batista ER, Xantheas SS, Jónsson H (1999) J Chem Phys 111: 6011-6015.
31. Kim KS, Mhin BJ, Choi U-S, Lee K (1992) J Chem Phys 97: 6649-6662.
32. Bilalbegović G (2010) J Phys Chem A 114: 715-720.
33. Partridge H, Schwenke DW (1997) J Chem Phys 106: 4618-4639.
34. Gordillo MC, Martí J (2000) Chem Phys Lett 329: 341-345.
35. Hummer G, Rasaiah JC, Noworyta JP (2001) Nature 414: 188-190.
36. Supriya S, Das SK (2003) J Cluster Sci 14: 337-366.
37. Wang L, Zhao JJ, Fang HP (2008) J Phys Chem C 112: 11779-11785.
38. Wang L, Zhao JJ, Li FY, Fang HP (2009) J Phys Chem C 113: 5368-5375.
39. Choi YC, Pak C, Kim KS (2006) J Chem Phys 124: 094308-4.
40. James T, Wales DJ, Rojas JH (2007) J Chem Phys 126: 054506-13.
41. Markovich G, Giniger R, Levin M, Cheshnovsky O (1993) Z Phys D 26: 98-100.
42. Xantheas SS, Dunning TH (1993) J Chem Phys 99: 8774-8792.
43. Xantheas SS (1996) J Phys Chem 100: 9703-9713.
44. Markovich G, Giniger R, Levin M, Cheshnovsky O (1991) Z Phys D 20: 69-72.
45. Xantheas SS (1995) J Am Chem Soc 117: 10373-10380.
46. Lee HM, Suh SB, Tarakeshwar P, Kim KS (2005) J Chem Phys 122: 044306-044309.
47. Kim KS, Tarakeshwar P, Lee JY (2000) Chem Rev 100: 4145-4185.
48. Gong X, Li J, Lu H, Wan R, Li J, Hu J, Fang H (2007) Nat Nanotechnol 2: 709-712.
49. Li J, Gong X, Lu H, Li D, Fang H, Zhou R (2007) Proc Natl Acad Sci 104: 3687-3692.
50. Gong X, Li J, Zhang H, Wan R, Lu H, Wang S, Fang H (2008) Phys Rev Lett 101: 257801-257804.
51. Tu Y, Xiu P, Wan R, Hu J, Zhou R, Fang H (2009) Proc Natl Acad Sci 106: 18120-18124.
52. Kim J, Kima KS (1998) J Chem Phys 109: 5886-5895.
53. Jensen JO, Krishnan PN, Burke LA (1996) Chem Phys Lett 260: 499-506.
54. Dahlke EE, Olson RM, Leverentz HR, Truhlar DG (2008) J Phys Chem A 112: 3976-3984.
55. Mhin BJ, Kim J, Lee S, Lee JY, Kim KS (1994) J Chem Phys 100: 4484-4486.
56. Bates DM, Tschumper GS (2009) J Phys Chem A 113: 3555-3559.
57. Qian J, Stöckelmann E, Hentschke R (1999) J Mol Model 5: 281-286.
58. Kabrede H, Hentschke R (2003) J Phys Chem B 107: 3914-3920.
59. James T, Wales DJ, Hernández-Rojas J (2005) Chem Phys Lett 415: 302-307.
60. Kiss PT, Baranyaia A (2009) J Chem Phys 131: 204310-204314.
61. Möller C, Plesset MS (1934) Phys Rev 46: 618-622.
62. Shields GC, Kirschner KN (2008) Synth React Inorg Met Org Nano Met Chem 38: 32-39.
63. Shields RM, Temelso B, Archer KA, Morrell TE, Shields GC (2010) J Phys Chem A 114: 11725-11737.
64. Sprik M, Hutter J, Parrinello M (1996) J Chem Phys 105: 1142-1152.
65. Sim F, Amant AS, Papai I, Salahub DR (1992) J Am Chem Soc 114: 4391-4400.
66. Pribble RN, Zwier TS (1994) Science 265: 75-79.
67. Gruenloh CJ, Carney JR, Arrington CA, Zwier TS, Fredricks SY, Jordan KD (1997) Science 276: 1678-1681.
68. Devlin JP, Joyce C, Buch V (2000) J Phys Chem A 104: 1974-1977.
69. Elstner M, Hobza P, Frauenheim T, Suhai S, Kaxiras E (2001) J Chem Phys 114: 5149-5155.
70. Tsuzuki S, Luthim HP (2001) J Chem Phys 114: 3949-3957.
71. Feibelman PJ (2002) Science 295: 99-102.
72. Supriya S, Manikumari S, Raghavaiah P, Das SK (2003) New J Chem 27: 218-220.
73. Michaelides A, Alavi A, King DA (2004) Phys Rev B 69: 113401-113404.
74. Černý J, Hobza P (2005) Phys Chem Chem Phys 7: 1624-1626.
75. Csonka GI, Ruzsinszky A, Perdrew JP (2005) J Phys Chem B 109: 21471-21475.
76. Ludwig R, Appelhagen A (2005) Angew Chem Int Ed 44: 811-815.
77. Zhao Y, Truhlar DG (2005) J Chem Theory Comput 1: 415-432.
78. Anderson JA, Hopkins BW, Chapman JL, Tschumper GS (2006) J Mol Struct Theochem 771: 65-71.
79. Kuo J-L, Kuhs WF (2006) J Phys Chem B 110: 3697-3703.
80. Todorova T, Seitsonen AP, Hutter J, Kuo I-FW, Mundy CJ (2006) J Phys Chem B 110: 3685-3691.
81. Bachrach SM (2008) J Phys Chem A 112: 3722-3730.
82. Dinescu A, Benson MT (2008) J Phys Chem A 112: 12270-12280.
83. Svozil D, Jungwirth P (2006) J Phys Chem A 110: 9194-9199.
84. McGrath MJ, Siepmann JI, Kuo I-FW, Mundy C (2006) Mol Phys 104: 3619-3626.
85. Zhao Y, Schultz NE, Truhlar DG (2006) J Chem Theory Comput 2: 364-382.
86. Zhao Y, Truhlar DG (2006) J Chem Phys 125: 194101-18.
87. Zhao Y, Truhlar DG (2008) J Chem Theory Comput 4: 1849-1868.
88. Zhao Y, Truhlar DG (2008) Theor Chem Account 120: 215-241.
89. Kim J, Majumdar D, Lee HM, Kim KS (1999) J Chem Phys 110: 9128-9134.
90. Császár AG (1995) J Mol Struct 346: 141-152.
91. Dahlke EE, Truhlar DG (2005) J Phys Chem B 109: 15677-15683.
92. Santra B, Michaelides A, Scheffler M (2007) J Chem Phys 127: 184104-9.
93. Lee HM, Suh SB, Lee JY, Tarakeshwar P, Kim KS (2000) J Chem Phys 112: 9759-9772.
94. Santra B, Michaelides A, Scheffler M (2009) J Chem Phys 131: 124509-124517.
95. Frisch MJ et al (2009) Gaussian 09, revision a. 02. Gaussian, Wallingford.
96. Delley B (1990) J Chem Phys 92: 508-517.
97. Delley B (2000) J Chem Phys 113: 7756-7764.
98. Vosko SJ, Wilk L, Nusair M (1980) Can J Phys 58: 1200-1211.
99. Becke AD (1988) Phys Rev A 38: 3098-3100.
100. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865-3868.
101. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Phys Rev B 46: 6671-6687.
102. Adamo C, Barone V (1999) J Chem Phys 110: 6158-6170.
103. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98: 11623-11627.
104. Xu X, Goddard WA (2004) Proc Natl Acad Sci 101: 2673-2677.
105. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72: 650-654.
106. Purvis GD, Bartlett RJ (1982) J Chem Phys 76: 1910-1918.
107. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157: 479-483.
108. Watts JD, Gauss J, Bartlett RJ (1993) J Chem Phys 98: 8718-8733.
109. Werner H-L et al (2002) MOLPRO 2002, 6th edn. University of Birmingham, Birmingham.
110. Boys SF, Bernardi D (1970) Mol Phys 19: 553-566.
111. Kozmutza C, Kryachko ES, Tfrist E (2000) J Mol Struct Theochem 501: 435-444.
112. Losada M, Leutwyler S (2002) J Chem Phys 117: 2003-2012.
113. Xu X, Goddard WA (2004) J Phys Chem A 108: 2305-2313.
114. Dyke TR, Muenter JS (1973) J Chem Phys 59: 3125-3127.
115. Tschumper GS, Leininger ML, Hoffman BC, Waleev EF, Schaefer HFI, Quack M (2002) J Chem Phys 116: 690-701.
116. Benedict WS, Gailar N, Plyler EK (1956) J Chem Phys 24: 1139-1176.
117. Fredin L, Nelander B, Ribbegard G (1977) J Chem Phys 66: 4065-4068.
118. Nelander B (1978) J Chem Phys 69: 3870-3872.
119. Scheiner AC, Baker J, Andzelm JW (1997) J Comput Chem 18: 775-795.
120. Hill J-R, Freeman CM, Delley B (1999) J Phys Chem A 103: 3772-3777.
121. Krishnan R, Pople JA (1978) Int J Quant Chem 14: 91-100.
122. Hall RJ, Hillier IH, Vincent MA (2000) Chem Phys Lett 320: 139-143.
123. Ramek M, Momany FA, Miller DM, Schäfer L (1996) J Mol Struct 375: 189-191.
124. Day MB, Kirschner KN, Shields GC (2005) J Phys Chem A 109: 6773-6778.
125. Nauta K, Miller RE (2000) Science 287: 293-295.
126. Campbell ES, Mezei M (1980) Mol Phys 41: 883-905.
127. Narten AH, Levy HA (1969) Science 165: 447-454.
128. Keutsch FN, Cruzan JD, Saykally RJ (2003) Chem Rev 103: 2533-2577.
129. Kim K, Jordan KD, Zwier TS (1994) J Am Chem Soc 116: 11568-11569.
130. Salvador P, Paizs B, Duran M, Suhai S (2001) J Comput Chem 22: 765-786.
131. Liu JJ, Wang L, Zhao JJ (2009) J Comput Theor Nanos 6: 454-458.