Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

Journal of Chemical Theory and Computation - Tập 7 Số 1 - Trang 88-96 - 2011
K. Sahan Thanthiriwatte1, Edward G. Hohenstein1, Lori A. Burns1, C. David Sherrill1
1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

Tóm tắt

Từ khóa


Tài liệu tham khảo

Pitoňák M., 2008, ChemPhysChem, 9, 1636, 10.1002/cphc.200800286

Jurečka P., 2003, J. Am. Chem. Soc., 125, 15608, 10.1021/ja036611j

Jurečka P., 2006, Phys. Chem. Chem. Phys., 8, 1985, 10.1039/B600027D

Sinnokrot M. O., 2004, J. Am. Chem. Soc., 126, 7690, 10.1021/ja049434a

Riley K. E., 2010, J. Chem. Theory Comput., 6, 66, 10.1021/ct900376r

Scheiner S., 1997, Hydrogen Bonding: A Theoretical Perspective, 10.1093/oso/9780195090116.001.0001

Frisch M. J., 1986, J. Chem. Phys., 84, 2279, 10.1063/1.450390

Feller D., 1987, J. Chem. Phys., 86, 3424, 10.1063/1.451999

Szalewicz K., 1988, J. Chem. Phys., 89, 3662, 10.1063/1.454886

Feller D., 1992, J. Chem. Phys., 96, 6104, 10.1063/1.462652

Manalo M. N., 2009, J. Am. Chem. Soc., 129, 11298, 10.1021/ja0692940

Tapavicza E., 2007, J. Chem. Theory Comput., 3, 1673, 10.1021/ct700049s

Zhao Y., 2005, J. Chem. Theory Comput., 1, 415, 10.1021/ct049851d

Mignon P., 2004, J. Phys. Chem. A, 108, 6038, 10.1021/jp049240h

Šponer J., 2004, J. Am. Chem. Soc., 126, 10142, 10.1021/ja048436s

Sherrill C. D., 2009, J. Phys. Chem. A, 113, 10146, 10.1021/jp9034375

Vazquez-Mayagoitia A., 2010, J. Chem. Theory Comput., 6, 727, 10.1021/ct900551z

Tsuzuki S., 2001, J. Chem. Phys., 114, 3949, 10.1063/1.1344891

Elstner M., 2001, J. Chem. Phys., 114, 5149, 10.1063/1.1329889

Šponer J., 1996, J. Phys. Chem., 100, 5590, 10.1021/jp953306e

Takatani T., 2010, J. Chem. Phys., 132, 144104, 10.1063/1.3378024

Jurečka P., 2002, Chem. Phys. Lett., 365, 89, 10.1016/S0009-2614(02)01423-9

Mo Y., 2006, J. Mol. Model., 12, 665, 10.1007/s00894-005-0021-y

Johnson E. R., 2004, Chem. Phys. Lett., 394, 334, 10.1016/j.cplett.2004.07.029

Černý J., 2005, Phys. Chem. Chem. Phys., 7, 1624, 10.1039/B502769C

Allen M. J., 2002, J. Chem. Phys., 117, 11113, 10.1063/1.1522715

Hobza P., 1995, J. Comput. Chem., 16, 1315, 10.1002/jcc.540161102

Kristyán S., 1994, Chem. Phys. Lett., 229, 175, 10.1016/0009-2614(94)01027-7

Kurita N., 2003, Int. J. Quantum Chem., 91, 355, 10.1002/qua.10394

Raghavachari K., 1989, Chem. Phys. Lett., 157, 479, 10.1016/S0009-2614(89)87395-6

Lee T. J., 1995, Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy

Parr R. G., 1989, Density-Functional Theory of Atoms and Molecules, 16

Zimmerli U., 2004, J. Chem. Phys., 120, 2693, 10.1063/1.1637034

Jurecka P., 2007, J. Comput. Chem., 28, 555, 10.1002/jcc.20570

Wu Q., 2002, J. Chem. Phys., 116, 515, 10.1063/1.1424928

Grimme S., 2004, J. Comput. Chem., 25, 1463, 10.1002/jcc.20078

Grimme S., 2006, J. Comput. Chem., 27, 1787, 10.1002/jcc.20495

Grimme S., 2010, J. Chem. Phys., 132, 154104, 10.1063/1.3382344

Chai J., 2008, Phys. Chem. Chem. Phys., 10, 6615, 10.1039/b810189b

Zhao Y., 2005, J. Chem. Phys., 123, 161103, 10.1063/1.2126975

Zhao Y., 2006, J. Chem. Theory Comput., 2, 364, 10.1021/ct0502763

Zhao Y., 2006, J. Chem. Phys., 125, 194101, 10.1063/1.2370993

Zhao Y., 2008, Theor. Chem. Acc., 120, 215, 10.1007/s00214-007-0310-x

Dunning T. H., 1989, J. Chem. Phys., 90, 1007, 10.1063/1.456153

Kendall R. A., 1992, J. Chem. Phys., 96, 6796, 10.1063/1.462569

Ushiyama H., 2001, J. Chem. Phys., 115, 5903, 10.1063/1.1398090

Shetty S., 2004, Los Alamos Natl. Lab., Prepr. Arch., Condens. Matter, 1

Podolyan Y., 2002, J. Phys. Chem. A, 106, 12103, 10.1021/jp021666d

Miura S., 1998, J. Chem. Phys., 109, 5290, 10.1063/1.477147

Kim Y., 1999, J. Phys. Chem. A, 103, 6632, 10.1021/jp990398p

Dedikova P., 2008, J. Phys. Chem. A, 112, 7115, 10.1021/jp8033903

Aplincourt P., 2001, J. Phys. Chem. A, 105, 7364, 10.1021/jp0100194

Halkier A., 1999, J. Chem. Phys., 111, 9157, 10.1063/1.479830

Janowski T., 2007, Chem. Phys. Lett., 447, 27, 10.1016/j.cplett.2007.09.003

ACES II program is a product of the Quantum Theory Project, University of Florida. Authors:Stanton, J. F.; Gauss, J.; Watts, J. D.; Nooijen, M.; Oliphant, N.; Perera, S. A.; Szalay, P. G.; Lauderdale, W. J.; Gwaltney, S. R.; Beck, S.; Balková, A.; Bernholdt, D. E.; Baeck, K.K.; Sekino, H.; Rozyczko, P.; Huber, C.; Bartlett, R. J.Integral packages included are VMOL (Almöf, J.; Taylor, P. R.),VPROPS (P. R. Taylor), and a modified version of the ABACUS integral derivative package

Helgaker, T. U.; Aa. Jensen, H. J.; Olsen, J.; Jørgensen, P.; Taylor, P. R.).

Werner, H.J.MOLPRO, version 2009.1.http://www.molpro.net(accessed Nov 2010).

Shao Y., 2006, Phys. Chem. Chem. Phys., 8, 3172, 10.1039/B517914A

Johnson E. R., 2009, J. Chem. Phys., 131, 034111, 10.1063/1.3177061

Stephens P. J., 1994, J. Phys. Chem., 98, 11623, 10.1021/j100096a001

Perdew J. P., 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Adamo C., 1999, J. Chem. Phys., 111, 2889, 10.1063/1.479571

Becke A. D., 1997, J. Chem. Phys., 107, 8554, 10.1063/1.475007

Becke A. D., 1988, Phys. Rev. A, 38, 3098, 10.1103/PhysRevA.38.3098

Perdew J. P., 1986, Phys. Rev. B, 33, 8822, 10.1103/PhysRevB.33.8822

Chai J. D., 2008, J. Chem. Phys., 128, 084106, 10.1063/1.2834918

The DFT-D2s6parameter for the B970 functional was obtained by minimizing the mean absolute percent deviation for the S22 test set calculated with un-counterpoise-corrected and equally weighted aug-cc-pVDZ and aug-cc-pVTZ basis sets. A more thorough procedure, taking into account BSSE-corrected interaction energies, shifts the recommended parameter only slightly, to 0.80.

Burns, L. A.; Vázquez-Mayagoitia, Á.; Sumpter, B. G.; Sherrill, C. D.Manuscript in preparation.

Boys S. F., 1970, Mol. Phys., 19, 553, 10.1080/00268977000101561

Jeziorski B., 1994, Chem. Rev., 94, 1887, 10.1021/cr00031a008

Williams H. L., 1993, J. Chem. Phys., 98, 1279, 10.1063/1.464296

Hohenstein E. G., 2010, J. Chem. Phys., 132, 184111, 10.1063/1.3426316

Crawford T. D., 2007, J. Comput. Chem., 28, 1610, 10.1002/jcc.20573

Hohenstein E. G., 2010, J. Chem. Phys., 133, 014101, 10.1063/1.3451077

Weigend F., 2002, J. Chem. Phys., 116, 3175, 10.1063/1.1445115

Singh N. J., 2009, J. Chem. Theory Comput., 5, 515, 10.1021/ct800471b