Analytical gradient for geometry optimizations of (H2 O)n- clusters as described by the PM1 polarizable model

Chemical Physics Letters

Volumn 464, Issue 4-6, 2008, Pages 139-143

  Choi, Tae Hoon ^a   Jordan, Kenneth D ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL GRADIENTS; EXCESS ELECTRONS; GEOMETRY OPTIMIZATIONS; POLARIZATION MODELS; WATER CLUSTERS;

GRADIENT METHODS;

EID: 53549096494     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.09.002     Document Type: Article

References (36)

1. Paik D.H., Lee I.R., Yang D.S., Baskin J.S., and Zewail A.H. Science 306 (2004) 672
2. Hammer N.I., Shin J.W., Headrick J.M., Kiden E.G., Roscioli J.R., Weddle G.H., and Johnson M.A. Science 306 (2004) 675
3. Jordan K.D. Science 306 (2004) 618
4. Borgis D., Rossky P.J., and Turi L. J. Chem. Phys. 125 (2006) 064501
5. Coe J.V., et al. J. Chem. Phys. 92 (1990) 3980
6. Haberland H., Schindler H.G., and Worsnop D.R. Ber. Bunsen-Ges. Phys. Chem. 88 (1984) 270
7. Verlet J.R.R., Bragg A.E., Kammrath A., Cheshnovsky O., and Neumark D.M. Science 307 (2005) 93
8. Bragg A.E., Verlet J.R.R., Kammrath A., Cheshnovsky O., and Neumark D.M. Science 306 (2004) 669
9. Lee M.H., Suh B.S., and Kim K.S. J. Chem. Phys. 118 (2003) 9981
10. Gutowski M., and Skurski P. Recent Res. Dev. Phys. Chem. 3 (1999) 245
11. Herbert M.J., and Head-Gordon M. J. Phys. Chem. A 109 (2005) 5217
12. Herbert M.J., and Head-Gordon M. Phys. Chem. Chem. Phys. 8 (2006) 68
13. Hammer N.I., Roscioli J.R., Johnson M.A., Myshakin E.M., and Jordan K.D. J. Phys. Chem. A 109 (2005) 11526
14. Hammer N.I., Roscioli J.R., and Johnson M.A. J. Phys. Chem. A 109 (2005) 7896
15. Roscioli J.R., Hammer N.I., Johnson M.A., Diri K., and Jordan K.D. J. Chem. Phys. 128 (2008) 104314
16. Hammer N.I., Roscioli J.R., Bopp J.C., Headrick J.M., and Johnson M.A. J. Chem. Phys. 123 (2005) 244311
17. Roscioli J.R., and Johnson M.A. J. Chem. Phys. 126 (2007) 024307
18. Barnett R.N., Landman U., Cleveland C.L., and Jortner J. J. Chem. Phys. 88 (1988) 4429
19. Turi L., Sheu W.S., and Rossky P.J. Science 309 (2005) 914
20. Turi L., Madarasz A., and Rossky P.J. J. Chem. Phys. 125 (2006) 014308
21. Frigato T., VandeVondele J., Schmidt B., Schutte C., and Jungwirth P. J. Phys. Chem. A 10 (2008) 1021
22. T. Sommerfeld, A. DeFusco, K.D. Jordan, J. Phys. Chem. A, in press.
23. Wang F., and Jordan K.D. J. Chem. Phys. 114 (2001) 10717
24. Wang F., and Jordan K.D. J. Chem. Phys. 116 (2002) 6973
25. Wang F., and Jordan K.D. J. Chem. Phys. 119 (2003) 11645
26. Sommerfeld T., and Jordan K.D. J. Phys. Chem. Phys. A 109 (2005) 11531
27. Sommerfeld T., and Jordan K.D. J. Am. Chem. Soc. 128 (2006) 5828
28. Sommerfeld T., Gardner S.D., DeFusco A., and Jordan K.D. J. Chem. Phys. 125 (2006) 174301
29. DeFusco A., Sommerfeld T., and Jordan K.D. Chem. Phys. Lett. 455 (2008) 135
30. DeFusco A., Schofield D., and Jordan K.D. Mol. Phys. 105 (2007) 2681
31. Schnitker J., and Rossky P.J. J. Chem. Phys. 86 (1987) 3462
32. Szabo A., and Ostlund N.S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (1989), McGraw-Hall Publishing Company, New York
33. Pulay P. Mol. Phys. 17 (1969) 197
34. Meyer W., and Pulay P. J. Chem. Phys. 56 (1972) 2109
35. Dang L.X., and Chang T.-M. J. Chem. Phys. 106 19 (1997) 8149
36. Goldstein H. Classical Mechanics (1980), Addison-Wesley, Massachusetts