Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions

Chemical Physics Letters

Volumn 422, Issue 4-6, 2006, Pages 367-371

  Rega, Nadia ^a   Brancato, Giuseppe ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CHLORINE; DESCRIBING FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; NEGATIVE IONS; PHASE TRANSITIONS; SOLUTIONS; WATER;

HYBRID POTENTIAL; LOCALIZED BASIS FUNCTIONS; SOLVENT EFFECT;

SOLVENTS;

EID: 33745023657     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.02.051     Document Type: Article

References (35)

1. Marx D., and Hutter J. Modern Methods and Algorithms of Quantum Chemistry vol. 1 (2000), John vonNeumann Institute for Computing, Julich 301
2. Martyna G.J., and Tuckerman M.E. J. Chem. Phys. 110 (1999) 2810
3. Giannozzi P., Angelis F.D., and Car R. J. Chem. Phys. 120 (2004) 8632
4. Paier J., Hirschl R., Marsman M., and Kresse G. J. Chem. Phys. 122 (2005) 234102
5. Kudin K.N., and Scuseria G.E. Phys. Rev. B 61 (2000) 16440
6. Beglov D., and Roux B. J. Chem. Phys. 100 (1994) 9050
7. King G., and Warshel A. J. Chem. Phys. 91 (1989) 3647
8. Brancato G., di Nola A., Barone V., and Amadei A. J. Chem. Phys. 122 (2005) 154109
9. G. Brancato, N. Rega, V. Barone, J. Chem. Phys. (in press).
10. Schaefer P., Riccardi D., and Cui Q. J. Chem. Phys. 123 (2005) 014905
11. Olsson M.H.M., Hong G., and Warshel A. J. Am. Chem. Soc. 125 (2003) 5025
12. Tomasi J., and Persico M. Chem. Rev. 94 (1994) 2027
13. Cramer C.J., and Truhlar D.G. Chem. Rev. 99 (1999) 2161
14. Orozco M., and Luque F. Chem. Rev. 100 (2000) 4187
15. Tomasi J., Mennucci B., and Cammi R. Chem. Rev. 105 (2005) 2999
16. Cossi M., Scalmani G., Rega N., and Barone V. J. Comput. Chem. 24 (2003) 669
17. Bolton K., Hase W.L., and Peslherbe G.H. Modern Methods for Multidimensional Dynamics Computation in Chemistry (1998), World Scientific, Singapore 143
18. Millam J.M., Bakken V., Chen W., Hase W.L., and Schlegel H.B. J. Chem. Phys. 111 (1999) 3800
19. Schlegel H.B., Millam J.M., Iyengar S.S., Voth G.A., Daniels A.D., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 114 (2001) 9758
20. Iyengar S.S., Schlegel H.B., Millam J.M., Voth G.A., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 115 (2001) 10291
21. Schlegel H.B., Iyengar S.S., Li X., Millam J.M., Voth G.A., Scuseria G.E., and Frisch M.J. J. Chem. Phys. 117 (2002) 8694
22. Perera L., Essmann U., and Berkowitz M.L. J. Chem. Phys. 102 (1995) 450
23. Cossi M., Rega N., Scalmani G., and Barone V. J. Chem. Phys. 114 (2001) 5691
24. Cossi M., Scalmani G., Rega N., and Barone V. J. Chem. Phys. 117 (2002) 43
25. Cances E., and Mennucci B. J. Chem. Phys. 114 (2001) 4744
26. Barone V., Improta R., and Rega N. Theor. Chem. Acc. 111 (2004) 237
27. Dapprich S., Komaromi I., Byun K.S., Morokuma K., and Frisch M.J. J. Mol. Struct., Theochem. 462 (1999) 1
28. Vreven T., Morokuma K., Farkas O., Schlegel H.B., and Frisch M.J. J. Comp. Chem. 24 (2003) 760
29. Rega N., Iyengar S.S., Voth G.A., Schlegel H.B., Vreven T., and Frisch M.J. J. Phys. Chem. B 108 (2004) 4210
30. Cossi M., and Barone V. J. Phys. Chem. A 104 (2000) 10614
31. Caricato M., Ingrosso F., Mennucci B., and Tomasi J. J. Chem. Phys. 122 (2005) 154501
32. Becke A.D. J. Chem. Phys. 98 (1993) 5648
33. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
34. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., and Kollman P.A. J. Am. Chem. Soc. 117 (1995) 5179
35. Frisch M.J., Trucks G.W., Schlegel H.B., et al. Gaussian 03, Revision c.02 (2003), Gaussian, Inc.