Automatic algorithms for completeness-optimization of Gaussian basis sets

Journal of Computational Chemistry

Volumn 36, Issue 5, 2015, Pages 335-347

  Lehtola, Susi ^a,b,c  

^a UNIVERSITY OF HELSINKI   (Finland)

^b COMP Center of Excellence ^*  (Finland)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Basis set; Completeness optimization; Coupled cluster; Gaussian; General contraction; Magnetic shielding; Segmented contraction; Total energy

Indexed keywords

C++ (PROGRAMMING LANGUAGE); MAGNETIC SHIELDING; NUMERICAL METHODS; SHIELDING;

AUTOMATIC ALGORITHMS; BASIS SETS; COUPLED CLUSTERS; GAUSSIANS; NUCLEAR MAGNETIC SHIELDINGS; OPTIMIZATION APPROACH; OPTIMIZATION PROCEDURES; TOTAL ENERGY;

ALGORITHMS;

EID: 85027926581     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23802     Document Type: Review

References (88)

1. P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
2. W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, A1133.
3. C. Roothaan, Rev. Mod. Phys. 1951, 23, 69.
4. J. A. Pople, R. K. Nesbet, J. Chem. Phys. 1954, 22, 571.
5. L. E. McMurchie, E. R. Davidson, J. Comput. Phys. 1978, 26, 218.
6. S. Obara, A. Saika, J. Chem. Phys. 1986, 84, 3963.
7. F. Jensen, Wiley Interdiscip. Rev. Comput. Mol. Sci. 2013, 3, 273.
8. T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
9. R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
10. D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358.
11. D. E. Woon, T. H. Dunning, J. Chem. Phys. 1994, 100, 2975.
12. D. E. Woon, T. H. Dunning, J. Chem. Phys. 1995, 103, 4572.
13. A. K. Wilson, T. van Mourik, T. H. Dunning, J. Mol. Struct. Theochem 1996, 388, 339.
14. A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, J. Chem. Phys. 1999, 110, 7667.
15. T. Van Mourik, T. H. Dunning, Int. J. Quantum Chem. 2000, 76, 205.
16. T. H. Dunning, K. A. Peterson, A. K. Wilson, J. Chem. Phys. 2001, 114, 9244.
17. J. Koput, K. A. Peterson, J. Phys. Chem. A 2002, 106, 9595.
18. K. A. Peterson, T. H. Dunning, J. Chem. Phys. 2002, 117, 10548.
19. N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 2005, 123, 64107.
20. N. J. DeYonker, K. A. Peterson, A. K. Wilson, J. Phys. Chem. A 2007, 111, 11383.
21. J. G. Hill, S. Mazumder, K. A. Peterson, J. Chem. Phys. 2010, 132, 054108.
22. B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, A. K. Wilson, Theor. Chem. Acc. 2011, 128, 69.
23. F. Jensen, J. Chem. Phys. 2001, 115, 9113.
24. F. Jensen, J. Chem. Phys. 2002, 116, 7372.
25. F. Jensen, J. Chem. Phys. 2002, 117, 9234.
26. F. Jensen, J. Chem. Phys. 2003, 118, 2459.
27. F. Jensen, Helgaker, T. J. Chem. Phys. 2004, 121, 3463.
28. F. Jensen, J. Chem. Phys. 2012, 136, 114107.
29. D. P. Chong, Can. J. Chem. 1995, 73, 79.
30. C. Møller, M. S. M. Plesset, Phys. Rev. 1934, 46, 618.
31. J. Čížek, J. Chem. Phys. 1966, 45, 4256.
32. F. Jensen, J. Chem. Theory Comput. 2006, 2, 1360.
33. F. Jensen, J. Chem. Theory Comput. 2008, 4, 719.
34. U. Benedikt, A. A. Auer, F. Jensen, J. Chem. Phys. 2008, 129, 064111.
35. D. Rappoport, F. Furche, J. Chem. Phys. 2010, 133, 134105.
36. A. J. Sadlej, Chem. Phys. Lett. 1977, 47, 50.
37. A. J. Sadlej, Collect. Czechoslov. Chem. Commun. 1988, 53, 1995.
38. A. J. Sadlej, Theor. Chim. Acta 1991, 79, 123.
39. A. J. Sadlej, Theor. Chim. Acta 1991, 81, 45.
40. F. London, J. Phys. le Radium 1937, 8, 397.
41. R. Ditchfield, J. Chem. Phys. 1972, 56, 5688.
42. J. Chandrasekhar, J. G. Andrade, P. V. R. Schleyer, J. Am. Chem. Soc. 1981, 103, 5609.
43. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. V. R. Schleyer, J. Comput. Chem. 1983, 4, 294.
44. P. Manninen, J. Vaara, J. Comput. Chem. 2006, 27, 434.
45. S. Ikäläinen, P. Lantto, P. Manninen, J. Vaara, Phys. Chem. Chem. Phys. 2009, 11, 11404.
46. J. Vähäkangas, S. Ikäläinen, P. Lantto, J. Vaara, Phys. Chem. Chem. Phys. 2013, 15, 4634.
47. P. Lantto, K. Jackowski, W. Makulski, M. Olejniczak, M. Jaszuński, J. Phys. Chem. A 2011, 115, 10617.
48. N. Abuzaid, A. M. Kantola, J. Vaara, Mol. Phys. 2013, 111, 1390.
49. M. Jaszuński, M. Olejniczak, Mol. Phys. 2013, 111, 1355.
50. J. Vaara, M. Hanni, J. Jokisaari, J. Chem. Phys. 2013, 138, 104313.
51. S. Ikäläinen, P. Lantto, P. Manninen, J. Vaara, J. Chem. Phys. 2008, 129, 124102.
52. S. Ikäläinen, M. Romalis, P. Lantto, J. Vaara, Phys. Rev. Lett. 2010, 105, 153001.
53. T. S. Pennanen, S. Ikäläinen, P. Lantto, J. Vaara, J. Chem. Phys. 2012, 136, 184502.
54. J. Shi, S. Ikäläinen, J. Vaara, M. V. Romalis, J. Phys. Chem. Lett. 2013, 4, 437.
55. L.-J. Fu, J. Vaara, J. Chem. Phys. 2013, 138, 204110.
56. J. Lehtola, P. Manninen, M. Hakala, K. Hämäläinen, J. Chem. Phys. 2012, 137, 104105.
57. S. Lehtola, P. Manninen, M. Hakala, K. Hämäläinen, J. Chem. Phys. 2013, 138, 044109.
58. S. Lehtola, ERKALE - HF/DFT from Hel. 2013. Available at: http://erkale.googlecode.com.
59. J. Lehtola, M. Hakala, A. Sakko, K. Hämäläinen, J. Comput. Chem. 2012, 33, 1572.
60. T. Helgaker, P. Jørgensen, J. Olsen, Molecular electronic-structure theory; John Wiley & Sons, Ltd., 2000, on page 234.
61. K. Hashimoto, Y. Osamura, Chem. Phys. Lett. 1989, 164, 353.
62. K. Hashimoto, Y. Osamura, J. Chem. Phys. 1991, 95, 1121.
63. D. P. Chong, S. R. Langhoff, J. Chem. Phys. 1990, 93, 570.
64. M. W. Schmidt, K. Ruedenberg, J. Chem. Phys. 1979, 71, 3951.
65. R. C. Raffenetti, J. Chem. Phys. 1973, 58, 4452.
66. J. Kong, R. Boyd, J. Chem. Phys. 1997, 107, 6270.
67. F. Jensen, Theor. Chem. Acc. 2010, 126, 371.
68. E. R. Davidson, Chem. Phys. Lett. 1996, 260, 514.
69. F. Jensen, J. Chem. Theory Comput. 2014, 10, 1074.
70. P.-O. Löwdin, J. Chem. Phys. 1950, 18, 365.
71. P. Manninen, S. Lehtola, Kruununhaka basis set tool kit. 2011. Available at: http://www.chem.helsinki.fi/~manninen/kruununhaka/.
72. R. Storn, K. Price, J. Glob. Optim. 1997, 11, 341.
73. J. A. Nelder, R. Mead, Comput. J. 1965, 7, 308.
74. R. Fletcher, C. M. Reeves, Comput. J. 1964, 7, 149.
75. M. Galassi, et al., GNU Scientific Library Reference Manual (3rd Ed.), ISBN 0954612078.
76. G. A. Petersson, S. Zhong, J. A. Montgomery, M. J. Frisch, J. Chem. Phys. 2003, 118, 1101.
77. G. D. Purvis, J. Chem. Phys. 1982, 76, 1910.
78. J. F. Stanton, J. Gauss, M. E. Harding, P. G. Szalay with contributions from A. A. Auer, R. J. Bartlett, U. Benedikt, C. Berger, D. E. Bernholdt, Y. J. Bomble, L. Cheng, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, K. Klein, W. J. Lauderdale, D. A. Matthews, T. Metzroth, L. A. Mück, D. P. O'Neill, D. R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J. D. Watts and the integral packages MOLECULE (J. Almlöf, P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jørgensen, J. Olsen), ECP routines by A. V. Mitin and C. van Wüllen. CFOUR, Coupled-Cluster techniques for Computational Chemistry, version 2.00 beta. For the current version, available at: see http://www.cfour.de.
79. J. Gauss, J. F. Stanton, J. Chem. Phys. 1995, 102, 251.
80. J. Gauss, J. F. Stanton, J. Chem. Phys. 1995, 103, 3561.
81. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inf. Model. 2007, 47, 1045.
82. EMSL basis set exchange. Available at: http://bse.pnl.gov.
83. K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon, Chem. Phys. Lett. 1989, 157, 479.
84. R. J. Bartlett, J. D. Watts, S. A. Kucharski, J. Noga, Chem. Phys. Lett. 1990, 165, 513.
85. J. Gauss, J. F. Stanton, J. Chem. Phys. 1996, 104, 2574.
86. J. F. Stanton, Chem. Phys. Lett. 1997, 281, 130.
87. R. Seeger, J. A. Pople, J. Chem. Phys. 1977, 66, 3045.
88. R. Bauernschmitt, R. Ahlrichs, J. Chem. Phys. 1996, 104, 9047.