Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

Journal of Chemical Physics

Volumn 134, Issue 4, 2011, Pages

  Kjr, Hanna ^a   Sauer, Stephan P A ^a   Kongsted, Jacob ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; CALCULATIONS; ELECTRIC FIELDS; ELECTRIC PROPERTIES; MAGNETIC FIELD EFFECTS; MOLECULAR DYNAMICS; MOLECULES; SOLVATION;

AB INITIO CALCULATIONS; BASIS SETS; BENCHMARK STUDY; DYNAMICAL EFFECTS; ELECTRIC FIELD GRADIENTS; FIELD GRADIENT; MOLECULAR DYNAMICS SIMULATIONS; MULTIPOLES; N-METHYLACETAMIDE; NUCLEAR MAGNETIC SHIELDINGS; ONE-ELECTRON BASIS; SHIELDING CONSTANTS; SINGLE MOLECULE; SOLVATED MOLECULES; SOLVATION EFFECT;

MAGNETIC SHIELDING;

EID: 84962343709     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3546033     Document Type: Article

References (53)

1. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981). 10.1016/0301-0104(81)85090-2
2. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994). 10.1021/cr00031a013
3. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005). 10.1021/cr9904009 (Pubitemid 41222791)
4. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976). 10.1016/0022-2836(76)90311-9
5. U. Singh and P. Kollman, J. Comput. Chem. 7, 718 (1986). 10.1002/jcc.540070604
6. T.-X. L, G. B. Bacskay, and A. D. J. Haymet, Mol. Phys. 88, 173 (1996). 10.1080/00268979609482408
7. T. M. Nymand, P.-O. strand, and K. V. Mikkelsen, J. Phys. Chem. B 101, 4105 (1997). 10.1021/jp9637338
8. T. M. Nymand and P.-O. strand, J. Chem. Phys. 106, 8332 (1997). 10.1063/1.473896
9. Y. Luo, P. Norman, and H. gren, J. Chem. Phys. 109, 3589 (1998). 10.1063/1.476955 (Pubitemid 128678263)
10. R. Cammi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 110, 7627 (1999). 10.1063/1.478674
11. P. Pulay and T. Janowski, Int. J. Quantum Chem. 109, 2113 (2009). 10.1002/qua.22064
12. J. Boyd, C. Domene, C. Redfield, M. B. Ferraro, and P. Lazzeretti, J. Am. Chem. Soc. 125, 9556 (2003). 10.1021/ja034855y (Pubitemid 36975896)
13. J. Augspurger, J. G. Pearson, E. Oldfield, C. E. Dykstra, K. D. Park, and D. Schwartz, J. Magn. Reson. 100, 342 (1992).
14. J. G. Batchelor, J. Am. Chem. Soc. 97, 3410 (1975). 10.1021/ja00845a022
15. J. G. Pearson, E. Oldfield, F. S. Lee, and A. Warshel, J. Am. Chem. Soc. 115, 6851 (1993). 10.1021/ja00068a049
16. J. Augspurger, C. E. Dykstra, and E. Oldfield, J. Am. Chem. Soc. 113, 1447 (1991). 10.1021/ja00007a015
17. J. Augspurger and C. E. Dykstra, J. Phys. Chem. 95, 9230 (1991). 10.1021/j100176a037
18. M. B. Ferraro, M. C. Caputo, G. I. Pagola, and P. Lazzeretti, J. Chem. Phys. 128, 044117 (2008). 10.1063/1.2826342 (Pubitemid 351191597)
19. P. Lazzeretti, M. B. Ferraro, G. I. Pagola, and M. C. Caputo, Theor. Chem. Acc. 118, 863 (2007). 10.1007/s00214-007-0359-6
20. J. Augspurger, A. C. deDios, E. Oldfield, and C. E. Dykstra, Chem. Phys. Lett. 213, 211 (1993). 10.1016/0009-2614(93)85122-5
21. A. D. Buckingham, Can. J. Chem. 38, 300 (1960). 10.1139/v60-040
22. DALTON, a molecular electronic structure program, Release 2.0, 2005. See http://www.kjemi.uio.no/software/dalton/dalton.html.
23. A. Schfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). 10.1063/1.463096
24. A. Schfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
25. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980). 10.1063/1.438955
26. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, J. Comput. Chem. 4, 294 (1983). 10.1002/jcc.540040303
27. F. Jensen, J. Chem. Theory Comput. 4, 719 (2008). 10.1021/ct800013z
28. J. Olsen and P. Jrgensen, J. Chem. Phys. 82, 3235 (1985). 10.1063/1.448223
29. K. Ruud, T. Helgaker, R. Kobayashi, P. Jrgensen, K. L. Bak and H. J. Aa. Jensen, J. Chem. Phys. 100, 8178 (1994). 10.1063/1.466812
30. F. London, J. Phys. Radium 8, 397 (1937). 10.1051/jphysrad: 01937008010039700
31. H. Hameka, Rev. Mod. Phys. 34, 87 (1962). 10.1103/RevModPhys.34.87
32. R. Ditchfield, Mol. Phys. 27, 789 (1974). 10.1080/00268977400100711
33. K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990). 10.1021/ja00179a005
34. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.05. Gaussian, Inc., Wallingford, CT, 2004.
35. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
36. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
37. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
38. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
39. See supplementary material at http://dx.doi.org/10.1063/1.3546033 E-JCPSA6-134-007104 for the geometries of the NMA molecule, for the derivatives of the electric field and electric field gradients of the in-water NMA, and for the electric field and electric field gradient of the solvent at the site of the nuclei.
40. P. Ahlstrm, A. Wallqvist, S. Engstrm, and B. Jnsson, Mol. Phys. 68, 563 (1989). 10.1080/00268978900102361
41. C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 11, 361 (1990). 10.1002/jcc.540110311
42. L. Gagliardi, R. Lindh, and G. Karlstrm, J. Chem. Phys. 121, 4494 (2004). 10.1063/1.1778131
43. H. C. Georg, K. Coutinho, and S. Canuto, J. Chem. Phys. 123, 124307 (2005). 10.1063/1.2033750 (Pubitemid 41407780)
44. W. Xie, J. Pu, A. D. MacKerell, and J. Gao, J. Chem. Theory Comput. 3, 1878 (2007). 10.1021/ct700146x
45. P. Linse, molsim, an integrated MD/MC/BD simulation program belonging to the molsim package in C++, University of Lund, 2004.
46. K. Sneskov, E. Matito, J. Kongsted, and O. Christiansen, J. Chem. Theory Comput. 6, 839 (2010). 10.1021/ct900641w
47. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 100, 1813 (2002). 10.1080/00268970110117106 (Pubitemid 35446000)
48. C. B. Nielsen, O. Christiansen, K. V. Mikkelsen, and J. Kongsted, J. Chem. Phys. 126, 154112 (2007). 10.1063/1.2711182 (Pubitemid 46644914)
49. J. M. Olsen, K. Aidas, and J. Kongsted, J. Chem. Theory Comput. 6, 3721 (2010). 10.1021/ct1003803
50. J. Kongsted, C. Nielsen, K. Mikkelsen, O. Christiansen, and K. Ruud, J. Chem. Phys. 126, 034510 (2007). 10.1063/1.2424713 (Pubitemid 46146449)
51. K. Aidas, A. Mgelhj, H. Kjr, C. Nielsen, K. Mikkelsen, K. Ruud, O. Christiansen, and J. Kongsted, J. Phys. Chem. A 111, 4199 (2007). 10.1021/jp068693e (Pubitemid 46910767)
52. C. Adamo, M. Cossi, and V. Barone, J. Mol. Struct.: THEOCHEM 493, 145 (1999). 10.1016/S0166-1280(99)00235-3
53. T. W. Keal and D. J. Tozer, J. Chem. Phys. 121, 5654 (2004). 10.1063/1.1784777