Efficiency of the algorithms for the calculation of slater molecular integrals in polyatomic molecules

Journal of Computational Chemistry

Volumn 25, Issue 16, 2004, Pages 1987-1994

  Rico, J Fernández ^a   Lopez R ^a   Ema, I ^a   Ramirez G ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Molecular calculations; Molecular integrals; Slater type orbitals

Indexed keywords

ALGORITHMS; ATOMS; ELECTRONIC STRUCTURE; FOURIER TRANSFORMS; INTEGRAL EQUATIONS; SOLUTIONS;

GAUSSIAN TYPE ORBITALS (GTO); MOLECULAR CALCULATIONS; MOLECULAR INTEGRALS; POLYATOMIC MOLECULES; SLATER TYPE ORBITALS (STO);

MOLECULAR DYNAMICS;

EID: 9244240752     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20131     Document Type: Article

References (107)

1. Fernández Rico, J.; López, R.; Ramírez, G.; Ema, I. J Comput Chem 2001, 22, 1655.
2. Kutzelnigg, W. J Mo Struct (Theochem) 1998, 50, 33.
3. Bouferguene, A.; Fares, M.; Hoggan, P. E. Int J Quantum Chem 1996, 57, 801.
4. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. J Comput Chem 1998, 19, 1284.
5. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148.
6. (a) Guidotti, C.; Maestro, M.; Scrocco, E. Ric Sci (II-A) 1962, 32, 236;
7. (b) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci (II-A) 1965, 35, 1155;
8. (c) Guidotti, C.; Salvetti, O.; Zandomeneghi, M. Ric Sci 1966, 36, 25; ibid 1967, 37, 240;
9. (c) Guidotti, C.; Salvetti, O.; Zandomeneghi, M. Ric Sci 1966, 36, 25; ibid 1967, 37, 240;
10. (d) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci 1965, 37, 234;
11. (e) Guidotti, C.; Salvetti, O.; Durante, N.; Lamanna, U. T.; Arrighini, G. P. Int J Quantum Chem 2003, 93, 59.
12. (a) Guseinov, I. I.; Mamedov, B. A. Theor Chem Ace 2002, 108, 21;
13. (b) Guseinov, I. I.; Mamedov, B. A. Int J Quantum Chem 2002, 86, 440;
14. (c) Guseinov, I. I.; Mamedov, B. A. Int J Quantum Chem 2002, 86, 450;
15. (d) Özdoǧan, T.; Orbay, M. Int J Quantum Chem 2002, 87, 15;
16. (e) Harris, F. E. Int J Quantum Chem 2002, 88, 701;
17. (f) Guseinov, I. I. Int J Quantum Chem 2002, 90, 114;
18. (g) Safouhi, H.; Hoggan, P. E. Int J Quantum Chem 2002, 90, 119;
19. (h) Öztekin, E.; Özcan, S.; Orbay, M.; Yavuz, M. Int J Quantum Chem 2002, 90, 136;
20. (i) Guseinov, I. I. Int J Quantum Chem 2002, 90, 980;
21. (j) Guseinov, I. I. Int J Quantum Chem 2002, 91, 62;
22. (k) Safouhi, H. J Phys A 2002, 35, 9685;
23. (l) Guseinov, I. I. J Mol Struct (Theochem) 2002, 593, 65;
24. (m) Guseinov, I. I.; Mamedov, B. A.; Sünel, N. J Mol Struct (Theochem) 2002, 593, 71;
25. (n) Pereira Gomes, A. S.; Custodio, R. J Comput Chem 2002, 23, 1007;
26. (o) Guseinov, I. I.; Mamedov, B. A.; Rzaeva, A. J Mol Model 2002, 8, 145;
27. (p) Guseinov, I. I.; Mamedov, B. A. J Mol Model 2002, 8, 272;
28. (q) Barnett, M. P. Theor Chem Acc 2002, 107, 241;
29. (r) Aquilanti, V.; Caligiana, A. Chem Phys Lett 2002, 366, 157.
30. (a) Özmen, A.; Karakas, A.; Atav, Ü.; Yakar, Y. Int J Quantum Chem 2003, 91, 13;
31. (b) Guseinov, I. I. Int J Quantum Chem 2003, 91, 62;
32. (c) Özdoǧan, T. Int J Quantum Chem 2003, 92, 419;
33. (d) Harris, F. E. Int J Quantum Chem 2003, 93, 332;
34. (e) Guseinov, I. I.; Mamedov, B. A. Int J Quantum Chem 2003, 93, 9;
35. (f) Safouhi, H.; Hoggan, P. E. Mol Phys 2003, 101, 19;
36. (g) Barnett, M. P. Int J Quantum Chem 2003, 95, 791;
37. (h) Novosadov, B. K. J Mol Struct (Theochem) 2003, 664, 55;
38. (i) Guseinov, I. I. J Mol Model 2003, 9, 190;
39. (j) Sims, J. S.; Hangstrom, S. A. Phys Rev A 2003, 68, 16501;
40. (k) Berlu, L.; Safouhi, H. J Phys A 2003, 36, 11267;
41. (l) Berlu, L.; Safouhi, H. J Phys A 2003, 36, 11791.
42. (a) Guseinov, I. I. J Phys A 2004, 37, 957;
43. (b) Berlu, L.; Safouhi, H. J Phys A 2004, 37, 3393;
44. (c) Guseinov, I. I.; Mamedov, B. A. J Mol Struct (Theochem) 2004, 677, 7;
45. (d) Budzinski, J. Int J Quantum Chem 2004, 97, 832.
46. Fernández Rico, J.; Fernández, J. J.; López, R.; Ramírez, G. Int J Quantum Chem 2000, 78, 137.
47. Ema, I.; García de la Vega, J. M.; Ramírez, G.; López, R.; Fernández Rico, J.; Meißner, H.; Paldus, J. J Comput Chem 2003, 24, 859.
48. (a) Fernández Rico, J.; López, R.; Fernández Alonso, J. I. Phys Rev A 1984, 29, 6;
49. (b) Fernández Rico, J.; López, R.; Paniagua, M.; Fernández Alonso, J. I. ibid 11.
50. Andrae, D. Mol Phys 2001, 99, 327.
51. Ivarez Collado, J. R.; Ferńndez Rico, J.; López, R.; Paniagua, M.; Ramírez, G. Comput Phys Commun 1989, 52, 323.
52. Ramírez, G. Ph.D. Thesis; Universidad Autónoma de Madrid, 1990.
53. Fernández Rico, J.; López, R.; Ramírez, G. Molecular Integrals with Slater Functions: One-Center Expansion Methods, Studies in Physical and Theoretical Chemistry; Fraga, S., Ed.; Eisevier: Amsterdam, 1992, vol. 77.
54. (a) Fernández Rico, J.; López, R.; Ramírez, G. J Comput Chem 1988, 9, 790;
55. (b) Fernández Rico, J.; Fernández, J. J.; Erna, I.; López, R.; Ramírez, G. Int J Quantum Chem 2000, 78, 83.
56. Fernández Rico, J.; López, R.; Ramírez, G. J Comput Chem 1989, 10, 869.
57. (a) Barnett, M. P.; Coulson, C. A. Philos Trans R Soc, Lond A 1951, 243, 221;
58. (b) Barnett, M. P. In Methods of Computational Physics; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963, p. 95, vol. 2.
59. (a) Fernández Rico, J.; López, R. J Chem Phys 1986, 85, 5890;
60. (b) Fernández Rico, J.; López, R.; Ramírez, G. Int J Quantum Chem 1988, 34, 121.
61. Fernández Rico, J.; López, R.; Ramírez, G. Int J Quantum Chem 1990, 37, 69.
62. Fernández Rico, J.; Fernández, J. J.; López, R.; Ramírez, G. Int J Quantum Chem 2001, 81, 16.
63. (a) Fernández Rico, J.; López, R.; Ramírez, G.; Tablero, C. J Chem Phys 1994, 101, 9807;
64. (b) Fernández Rico, J.; López, R.; Ramírez, G.; Tablero, C. Phys Rev A 1994, 49, 3381;
65. (c) López, R.; Ramírez, G. Int J Quantum Chem 1994, 49, 11.
66. (a) López, R.; Fernández Rico, J.; Ramírez, G. J Chem Phys 1989, 91, 4204;
67. (b) López, R.; Fernández Rico, J.; Ramírez, G. J Chem Phys 1989, 91, 4213;
68. (c) Fernández Rico, J. J Comput Chem 1993, 14, 1203.
69. Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1991, 94, 5032.
70. (a) Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1992, 97, 7613;
71. (b) Fernández Rico, J.; López, R.; Ramírez, G.; Fernández-Alonso, J. I. Theor Chim Acta 1993, 85, 101.
72. (a) Saunders, V. R. In Computational Techniques in Quantum Chemistry and Molecular Physics; Diercksen, G. H. F.; Sutcliffe, B. T.; Veillard, A., Eds.; Reidel: Boston, 1975, p. 347;
73. (b) Shavitt, I.; Karplus, M. J Chem Phys 1962, 36, 550;
74. (c) Shavitt, I. In Methods in Computational Physics; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963, vol. 2;
75. (d) Shavitt, I.; Karplus, M. J Chem Phys 1965, 43, 398;
76. (e) Kern, C. W.; Karplus, M. J Chem Phys 1965, 43, 415.
77. (a) Trivedi, H. P.; Steinborn, E. O. Phys Rev A 1982, 25, 113;
78. (b) Trivedi, H. P.; Steinborn, E. O. Phys Rev A 1983, 27, 670;
79. (c) Weniger, E. J.; Steinborn, E. O. Phys Rev A 1983, 28, 2026;
80. (d) Weniger, E. J.; Steinborn, E. O. J Chem Phys 1983, 78, 6121;
81. (e) Weniger, E. J.; Steinborn, E. O. J Math Phys 1983, 24, 2555;
82. (f) Grotendorst, J.; Weniger, E. J.; Steinborn, E. O. Phys Rev A 1986, 33, 3688;
83. (g) Weniger, E. J.; Grotendorst, J.; Steinborn, E. O. Phys Rev A 1986, 33, 3706;
84. (h) Weniger, E. J.; Steinborn, E. O. Theor Chim Acta 1988, 72, 323;
85. (i) Homeier, H. H. H. Ph. Thesis; Roderer Verlag: Regensburg, 1990;
86. (j) Homeier, H. H. H.; Steinborn, E. O. J Comput Phys 1990, 87, 61;
87. (k) Steinborn, E. O.; Homeier, H. H. H. Int J Quantum Chem Symp 1990, 24, 349;
88. (l) Homeier, H. H. H.; Steinborn, E. O. Int J Quantum Chem 1991, 39, 625;
89. (m) Homeier, H. H. H.; Steinborn, E. O. Int J Quantum Chem 1992, 41, 399;
90. (n) Homeier, H. H. H.; Steinborn, E. O. Int J Quantum Chem 1992, 42, 761;
91. (o) Weniger, E. J.; Homeier, H. H. H.; Steinborn, E. O. Comput Phys Commun 1992, 72, 269;
92. (p) Steinborn, E. O.; Weniger, E. J. Theor Chim Acta 1992, 83, 105;
93. (q) Homeier, H. H. H.; Steinborn, E. O.; Weniger, E. J. J Mol Struct 1992, 260, 207.
94. Ema, I. Ph.D. Thesis; Universidad Autónoma de Madrid, 1999.
95. Berlu, L. Ph.D. Thesis, 2003.
96. Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11267; Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11791; Berlu, L.; Safouhi, H. J Phys A 2004, 37, 3393.
97. Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11267; Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11791; Berlu, L.; Safouhi, H. J Phys A 2004, 37, 3393.
98. Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11267; Berlu, L.; Safouhi, H. J Phys A Math Gen 2003, 36, 11791; Berlu, L.; Safouhi, H. J Phys A 2004, 37, 3393.
99. Gradshteyn, I. S.; Ryzhik, I. M. Table of Integrals, Series and Products; Academic: New York, 1980, 4th ed.
100. (a) López, R.; Ramírez, G.; García de la Vega, J. M.; Fernández Rico, J. J Chim Phys 1987, 84, 695;
101. (b) Fernández Rico, J.; López, R.; Ramírez, G.; López, R.; Fernández-Alonso, J. I. Collect Czech Chem Commun 1988, 53, 2250.
102. (a) Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.: Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklaß, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J. MOLPRO, a Package of Ab Initio Programs Designed by H.-J. Werner and P. J. Knowles, version 2000.1;
103. (b) Werner, H.-J.; Knowles, P. J. J Chem Phys 1985, 82, 5053;
104. (c) Knowles, P. J.; Werner, H.-J. Chem Phys Lett 1985, 115, 259;
105. (d) Werner, H.-J.; Knowles, P. J. J Chem Phys 1988, 89, 5803;
106. (e) Knowles, P. J.; Werner, H.-J. Chem Phys Lett 1988, 145, 514. Refs. (b) and (c) relate to the MCSCF/CASSCF codes, and (d) and (e) to the internally contracted MRCI codes.
107. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.