Auxiliary functions for molecular integrals with slater-iype Orbitals. II. Gauss transform methods

International Journal of Quantum Chemistry

Volumn 108, Issue 1, 2008, Pages 25-39

  Ema, I ^a   Lopez R ^a   Fernandez J J ^b   Ramirez G ^a   Rico, J F ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^b UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

Author keywords

Electric field; Electric field gradient; Electrostatic potential; Electrostatic potential high order derivatives; Gauss transform; Molecular integrals; Slater type orbitals

Indexed keywords

ALGORITHMS; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; MOLECULAR STRUCTURE;

ELECTRIC FIELD GRADIENT; ELECTROSTATIC POTENTIAL; GAUSS TRANSFORM; HIGH ORDER DERIVATIVES; MOLECULAR INTEGRALS;

QUANTUM THEORY;

EID: 36248939260     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21409     Document Type: Article

References (44)

1. (a) Guidotti, C.; Maestro, M.; Scrocco, E. Rie Sci (II-A) 1962, 32,236;
2. (b) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci (II-A) 1965, 35, 1155;
3. (c) Guidotti, C.; Salvetti, C.; Zandomeneghi, M. Ric Sci 1966, 36, 25;
4. (d) Guidotti, C.; Salvetti, O.; Zandomeneghi, M. Ric Sci 1967, 37, 240;
5. (e) Guidotti, C.; Maestro, M.; Salvetti, O. Ric Sci 1965, 37, 234;
6. (f) Guidotti, C.; Salvetti, O.; Durante, N.; Lamanna, U. T.; Arrighmi, G. P. Int J Quantum Chem 2003, 93, 59.
7. Bouferguene, A.; Fares, M.; Hoggan, P. E. Int J Quantum Chem 1996, 57, 801.
8. (a) Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. J Comput Chem 1998, 19, 1284;
9. (b) Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148.
10. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Comput Chem 2004, 25, 1987.
11. (a) Penotti, F. E. Int J Quantum Chem 2006, 106, 1153;
12. (b) Penotti, F. E. J Comput Chem 2006, 27, 762.
13. (a) Barnett, M. P.; Coulson, C. A. Phil Trans Roy Soc London A 1951, 243 ,221;
14. (b) Barnett, M. P. In Methods of Computational Physics; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963. Vol 2, p 95.
15. (a) Shavitt, I.; Karplus, M. J Chem Phys 1962, 36, 550;
16. (b) Shavitt, I. In Methods in Computational Physics, Vol. 2; Adler, B.; Fernbach, S.; Rotenberg, M., Eds.; Academic Press: New York, 1963;
17. (c) Shavitt, I.; Karplus, M. J Chem Phys 1965, 43, 398;
18. (d) Kern, C. W. Karplus, M. J Chem Phys 1965, 43, 415.
19. Fernández, J. J.; López, R.; Ema, I.; Ramírez, G.; Fernández Rico, J. Int J Quantum Chem 2006, 106, 1986.
20. (a) Fernández Rico, J.; López, R.; Erna, I.; Ramírez, G. J Comput Chem 2004, 25, 1347;
21. (b) Fernández Rico, J.; López, R.; Erna, I.; Ramírez, G.; Ludeña, E. V. J Comput Chem 2004, 25, 1355.
22. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Comput Chem 2007, 28, 748.
23. Pulay, P., In The Force Concept in Chemistry; Deb, B. M., Ed.; Van Nostrand: New York, 1981, p 450.
24. (a) Werner, H.-J.; Meyer, W. J Chem Phys 1981, 74, 5802;
25. (b) Gómez-Carrasco, S.; Aguado, A.; Paniagua, M.; Roncero, O. J Chem Phys 2006, 125, 164321.
26. Gradshteyn, I. S.; Ryzhik, I. M. Table of Integrals, Series and Products, 4th ed.; Academic Press: New York, 1980; p 1007, Eq. (8.751.1).
27. Fernández Rico, J.; Fernández, J. J.; López, R.; Ramírez, G. Int J Quantum Chem 2000, 78, 137.
28. (a) Fernández Rico, J.; Fernández, J. J.; López, R.; Ramírez, G. Int J Quantum Chem 2000, 78, 83;
29. (b) Fernández Rico, J.; López, R.; Ramírez, G. J Mol Struct Theochem 2001, 537, 27.
30. Hobson, E. W. The Theory of Spherical and Ellipsoidal Harmonics; Chelsea: New York, 1965.
31. Evans, R. D. The Atomic Nucleus; McGraw-Hill: New York, 1955.
32. Pernpointner, M.; Schwerdtfeger, P.; Hess, B. A. Int J Quantum Chem 2000, 76, 371.
33. Beck, M. E.; Hohlneicher, G. Theor Chem Acc 1999, 101, 297.
34. (a) Guseinov, I. I.; Mamedov, B. A.; Orbay, M. Theor Chem Acc 2000, 104, 407;
35. (b) Guseinov, 1.1. Chem Phys 2005, 309, 209;
36. (c) Guseinov, 1.1.; Mamedov, B. A. Chem Phys 2005, 312, 223.
37. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Comput Chem 2005, 26, 846.
38. Watson, G. N. A Treatise on the Theory of Bessel Functions, 2nd ed., Cambridge University Press: Cambridge, UK, 1966. p 367.
39. Patterson, T. N. L. Math Comp 1968, 22, 847.
40. (a) Fernández Rico, J.; López, R.; Ramírez, G. J Chem Phys 1992, 97, 7613;
41. (b) Fernández Rico, J.; López, R.; Ramírez, G.; Fernández-Alonso, J. I. Theor Chim Acta 1993, 85, 101.
42. Fernández Rico, J.; López, R.; Ramírez, G.; Ema, I. Int J Quantum Chem 2004, 100, 131.
43. Clementi, E.; Roetti, C. At Data Nucl Data Tables 1974, 14, 177.
44. 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.