Analytic cubic and quartic force fields using density-functional theory

Journal of Chemical Physics

Volumn 140, Issue 3, 2014, Pages

  Ringholm, Magnus ^a   Jonsson, Dan ^a   Bast, Radovan ^b,d   Gao, Bin ^a   Thorvaldsen, Andreas J ^a   Ekström, Ulf ^c   Helgaker, Trygve ^c   Ruud, Kenneth ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

^b ALBANOVA UNIVERSITY CENTER   (Sweden)

^c UNIVERSITY OF OSLO   (Norway)

^d ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE; MOLECULAR PHYSICS; PERTURBATION TECHNIQUES; PETROLEUM RESERVOIR EVALUATION; QUANTUM CHEMISTRY; QUANTUM THEORY;

ANHARMONIC CORRECTION; AUTOMATIC DIFFERENTIATIONS; EXCHANGE-CORRELATION KERNEL; FUNDAMENTAL FREQUENCIES; KOHN-SHAM DENSITY-FUNCTIONAL THEORY; QUARTIC FORCE CONSTANTS; TWO-ELECTRON INTEGRALS; VIBRATIONAL PERTURBATION THEORY;

DENSITY FUNCTIONAL THEORY;

ANILINE; ANILINE DERIVATIVE; BENZENE; ETHANE; METHANE;

ALGORITHM; CHEMISTRY; QUANTUM THEORY;

ALGORITHMS; ANILINE COMPOUNDS; BENZENE; ETHANE; METHANE; QUANTUM THEORY;

EID: 84893306695     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4861003     Document Type: Article

References (78)

1. S. Bratoz, Colloq. Int. C.N.R.S. 82, 287 (1958).
2. P. Pulay, Mol. Phys. 17, 197 (1969). 10.1080/00268976900100941
3. K. Thomson and P. Swanstrøm, Mol. Phys. 26, 735 (1973). 10.1080/00268977300102051
4. Y. Osamura, Y. Yamaguchi, P. Saxe, M. A. Vincent, J. F. Gaw, and H. F. Schaefer, Chem. Phys. 72, 131 (1982). 10.1016/0301-0104(82)87073-0
5. Y. Osamura, Y. Yamaguchi, P. Saxe, D. J. Fox, M. A. Vincent, and H. F. Schaefer, J. Mol. Struct.: THEOCHEM 103, 183 (1983). 10.1016/0166-1280(83)85019- 2
6. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 16 (S13), 225 (1979). 10.1002/qua.560160825
7. R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys. 72, 4654 (1980). 10.1063/1.439708
8. M. R. Hoffmann, D. J. Fox, J. F. Gaw, Y. Osamura, Y. Yamaguchi, R. S. Grev, G. B. Fitzgerald, H. F. Schaefer, P. J. Knowles, and N. C. Handy, J. Chem. Phys. 80, 2660 (1984). 10.1063/1.447061
9. P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983). 10.1063/1.445528
10. T. U. Helgaker, J. Almlöf, H. J. A. Jensen, and P. Jørgensen, J. Chem. Phys. 84, 6266 (1986). 10.1063/1.450771
11. N. C. Handy, R. D. Amos, J. F. Gaw, J. E. Rice, and E. D. Simandiras, Chem. Phys. Lett. 120, 151 (1985). 10.1016/0009-2614(85)87031-7
12. R. J. Harrison, G. B. Fitzgerald, W. D. Laidig, and R. J. Bartlett, Chem. Phys. Lett. 124, 291 (1986). 10.1016/0009-2614(86)87048-8
13. H. Koch, H. J. A. Jensen, P. Jørgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys. 92, 4924 (1990). 10.1063/1.457710
14. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997). 10.1016/S0009-2614(97)88036-0
15. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chem. Acc. 100, 5 (1998). 10.1007/s002140050360
16. A. Komornicki and G. B. Fitzgerald, J. Chem. Phys. 98, 1398 (1993). 10.1063/1.465054
17. B. G. Johnson and M. J. Frisch, Chem. Phys. Lett. 216, 133 (1993). 10.1016/0009-2614(93)E1238-C
18. P. Deglmann, F. Furche, and R. Ahlrichs, Chem. Phys. Lett. 362, 511 (2002). 10.1016/S0009-2614(02)01084-9
19. J. F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 19, 61 (2000). 10.1080/014423500229864
20. R. Bast, U. Ekström, B. Gao, T. Helgaker, K. Ruud, and A. J. Thorvaldsen, Phys. Chem. Chem. Phys. 13, 2627 (2011). 10.1039/c0cp01647k
21. T. Helgaker, S. Coriani, P. Jørgensen, K. Kristensen, J. Olsen, and K. Ruud, Chem. Rev. 112, 543 (2012). 10.1021/cr2002239
22. J. F. Gaw, Y. Yamaguchi, H. F. Schaefer, and N. C. Handy, J. Chem. Phys. 85, 5132 (1986). 10.1063/1.451707
23. S. M. Colwell, D. Jayatilaka, P. E. Maslen, R. D. Amos, and N. C. Handy, Int. J. Quantum Chem. 40, 179 (1991). 10.1002/qua.560400203
24. P. E. Maslen, D. Jayatilaka, S. M. Colwell, R. D. Amos, and N. C. Handy, J. Chem. Phys. 95, 7409 (1991). 10.1063/1.461367
25. G. H. Herzberg, Molecular Spectra and Molecular Structure: III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand Reinhold, Princeton, 1966).
26. I. M. Mills, in Molecular Spectroscopy: Modern Research, edited by K. N. Rao and C. W. Mathews (Academic, New York, 1972), pp. 115-140.
27. I. M. Mills, J. Phys. Chem. 80, 1187 (1976). 10.1021/j100552a013
28. P.-O. Åstrand, K. Ruud, and D. Sundholm, Theor. Chem. Acc. 103, 365 (2000). 10.1007/s002149900078
29. P.-O. Åstrand, K. Ruud, and P. R. Taylor, J. Chem. Phys. 112, 2655 (2000). 10.1063/1.480840
30. M. L. Grenier-Besson, J. Phys. Radium 21, 555 (1960). 10.1051/jphysrad:01960002106055500
31. M. L. Grenier-Besson, J. Phys. France 25, 757 (1964). 10.1051/jphys:01964002507075700
32. J. Breidung, W. Thiel, J. Gauss, and J. F. Stanton, J. Chem. Phys. 110, 3687 (1999). 10.1063/1.478258
33. C. Puzzarini, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 7, 3702 (2011). 10.1021/ct200552m
34. K. Aarset, A. G. Császár, E. L. Sibert, W. D. Allen, H. F. Schaefer, W. Klopper, and J. Noga, J. Chem. Phys. 112, 4053 (2000). 10.1063/1.481596
35. D. A. Matthews and J. F. Stanton, Mol. Phys. 107, 213 (2009). 10.1080/00268970902769463
36. M. E. Harding, J. Vázquez, J. Gauss, J. F. Stanton, and M. Kállay, J. Chem. Phys. 135, 044513 (2011). 10.1063/1.3609250
37. D. Begue, P. Carbonniere, V. Barone, and C. Pouchan, Chem. Phys. Lett. 415, 25 (2005). 10.1016/j.cplett.2005.08.053
38. C. Puzzarini, M. Biczysko, and V. Barone, J. Chem. Theory Comput. 6, 828 (2010). 10.1021/ct900594h
39. V. Barone, J. Bloino, C. A. Guido, and F. Lipparini, Chem. Phys. Lett. 496, 157 (2010). 10.1016/j.cplett.2010.07.012
40. V. Barone, J. Chem. Phys. 120, 3059 (2004). 10.1063/1.1637580
41. V. Barone, J. Chem. Phys. 122, 014108 (2005). 10.1063/1.1824881
42. J. Gong, J. F. Stanton, M. Ringholm, and K. Ruud (unpublished).
43. A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys. 129, 214108 (2008). 10.1063/1.2996351
44. H. Larsen, T. Helgaker, J. Olsen, and P. Jørgensen, J. Chem. Phys. 115, 10344 (2001). 10.1063/1.1415082
45. B. Gao, A. J. Thorvaldsen, and K. Ruud, Int. J. Quantum Chem. 111, 858 (2011). 10.1002/qua.22886
46. S. Reine, E. I. Tellgren, and T. Helgaker, Phys. Chem. Chem. Phys. 9, 4771 (2007). 10.1039/b705594c
47. U. Ekström, L. Visscher, R. Bast, A. J. Thorvaldsen, and K. Ruud, J. Chem. Theory Comput. 6, 1971 (2010). 10.1021/ct100117s
48. S. Coriani, S. Høst, B. Jansik, L. Thøgersen, J. Olsen, P. Jørgensen, S. Reine, F. Pawlowski, T. Helgaker, and P. Sałek, J. Chem. Phys. 126, 154108 (2007). 10.1063/1.2715568
49. M. Ringholm, D. Jonsson, and K. Ruud, "A general, recursive and open-ended response code," J. Comput. Chem. (submitted).
50. K. Kristensen, P. Jørgensen, A. J. Thorvaldsen, and T. Helgaker, J. Chem. Phys. 129, 214103 (2008). 10.1063/1.3023123
51. T. Helgaker and P. Jørgensen, Theor. Chim. Acta 75, 111 (1989). 10.1007/BF00527713
52. H. Sellers, Int. J. Quantum Chem. 30, 433 (1986); 10.1002/qua.560300309
53. H. Sellers, Int. J. Quantum Chem. 30, 713 (1986) (erratum). 10.1002/qua.560300513
54. J. Baker, J. Andzelm, A. Scheiner, and B. Delley, J. Chem. Phys. 101, 8894 (1994). 10.1063/1.468081
55. U. Ekström, "Xcfun library," 2010, http://www.admol.org/ xcfun.
56. "DALTON," A molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
57. P. Jørgensen, H. J. A. Jensen, and J. Olsen, J. Chem. Phys. 89, 3654 (1988). 10.1063/1.454885
58. B. Gao and A. J. Thorvaldsen, "GEN1INT Version 0.2.1," 2012, Gen1Int is a library to evaluate the derivatives of one-electron integrals with respect to geometry perturbations, external electric and magnetic fields, and total rotational angular momentum at zero fields with contracted rotational London atomic orbitals, and is released under the GNU Lesser General Public License.
59. n/ documentclass[12pt]{minimal}begin{document}{rm dR}kn {document} dR k n), released under the GNU Lesser General Public License.
60. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
61. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
62. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
63. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
64. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
65. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). 10.1139/p80-159
66. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994). 10.1021/j100096a001
67. H. H. Nielsen, Rev. Mod. Phys. 23, 90 (1951). 10.1103/RevModPhys.23.90
68. D. Papoušek and M. R. Aliev, Molecular Vibrational-Rotational Spectra (Elsevier, Amsterdam, 1981).
69. J. M. L. Martin, T. J. Lee, P. R. Taylor, and J.-P. François, J. Chem. Phys. 103, 2589 (1995). 10.1063/1.469681
70. J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012). 10.1063/1.3695210
71. P. Carbonniere, T. Lucca, C. Pouchan, N. Rega, and V. Barone, J. Comput. Chem. 26, 384 (2005). 10.1002/jcc.20170
72. D. Begue, P. Carbonniere, and C. Pouchan, J. Phys. Chem. A 109, 4611 (2005). 10.1021/jp0406114
73. M. P. Andersson and P. Uvdal, J. Phys. Chem. A 109, 2937 (2005). 10.1021/jp045733a
74. K. Kwak, S. Cha, M. Cho, and J. C. Wright, J. Chem. Phys. 117, 5675 (2002). 10.1063/1.1501129
75. D. L. Gray and A. G. Robiette, Mol. Phys. 37, 1901 (1979). 10.1080/00268977900101401
76. J. L. Duncan, R. A. Kelly, G. D. Nivellini, and F. Tullini, J. Mol. Spectrosc. 98, 87 (1983). 10.1016/0022-2852(83)90205-9
77. L. Goodman, A. G. Ozkabak, and S. N. Thakur, J. Phys. Chem. 95, 9044 (1991). 10.1021/j100176a008
78. J. C. Evans, Spectrochim. Acta 16, 428 (1960). 10.1016/0371-1951(60) 80037-9