Accuracy of the electrostatic theorem for high-quality slater and Gaussian basis sets

International Journal of Quantum Chemistry

Volumn 100, Issue 2 SPEC. ISS., 2004, Pages 221-230

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

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

Electrostatic theorem; Hellmann Feynman theorem; Slater basis sets

Indexed keywords

CARRIER CONCENTRATION; ERROR ANALYSIS; MATHEMATICAL MODELS; MOLECULAR PHYSICS; OPTIMIZATION; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS;

HELLMANN-FEYNMAN THEOREM; NUCLEAR COORDINATES; SLATER BASIS SETS;

ELECTROSTATICS;

EID: 6344221615     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20088     Document Type: Article

References (26)

1. Salem, L.; Wilson, E. B. J Chem Phys 1962, 36, 3421-3427.
2. Kern, C. W.; Karplus, M. J Chem Phys 1964, 40, 1374-1389.
3. Bentson, M. L.; Kirtman, B. J Chem Phys 1966, 44, 119-129.
4. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Chem Phys 2002, 117, 533-540.
5. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. J Chem Phys 2003, 119, 12251-12256.
6. Hurley, A. C. Proc Roy Soc London A 1954, 226, 170-178; A 1954, 226, 179-192.
7. Hurley, A. C. Proc Roy Soc London A 1954, 226, 170-178; A 1954, 226, 179-192.
8. Hall, G. G. Philos Mag 1961, 6, 249-258.
9. Frost, A. A. J Chem Phys 1967, 47, 3707-3714.
10. Cohen, M.; Dalgarno, A. Proc Phys Soc London 1961, 77, 748-750.
11. Stanton, R. E. J Chem Phys 1962, 36, 1298-1300.
12. Tuan, D. F. J Chem Phys 1969, 51, 607-611.
13. Coulson, C. A. Mol Phys 1971, 20, 687-694.
14. Epstein, S. T. In The Force Concept in Chemistry; Deb, B. M., Ed.; Van Nostrand Reinhold: Toronto, 1981; p 1-38.
15. Nakatsuji, H.; Kanda, K.; Yonezawa, T. Chem Phys Lett 1980, 75, 340-346.
16. (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.
17. (b) Werner, H.-J.; Knowles, P. J. J Chem Phys 1985, 82, 5053-5063.
18. Knowles, P. J.; Werner, H.-J. Chem Phys Lett 1985, 115, 259-267.
19. Lindh, R. Theor Chim Acta 1993, 85, 423; Busch, T.; Degli Esposti, A.; Werner, H.-J. J Chem Phys 1991, 94, 6708-6715. References (b) and (c) relate to the MCSCF/CASSCF codes, and (d) to analytical energy gradients.
20. Lindh, R. Theor Chim Acta 1993, 85, 423; Busch, T.; Degli Esposti, A.; Werner, H.-J. J Chem Phys 1991, 94, 6708-6715. References (b) and (c) relate to the MCSCF/CASSCF codes, and (d) to analytical energy gradients.
21. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. J Comput Chem 1998, 19, 1284-1293; Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148-153.
22. Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. J Comput Chem 1998, 19, 1284-1293; Fernández Rico, J.; López, R.; Aguado, A.; Ema, I.; Ramírez, G. Int J Quantum Chem 2001, 81, 148-153.
23. Fernández Rico, J.; López, R.; Ema, I.; Ramírez, G. Int J Quantum Chem 2004, 100, 131.
24. Dunning Jr., T. H. J Chem Phys 1989, 90, 1007-1023; Woon, D. E.; Dunning Jr., T. H. J Chem Phys 1995, 103, 4572-4585.
25. Dunning Jr., T. H. J Chem Phys 1989, 90, 1007-1023; Woon, D. E.; Dunning Jr., T. H. J Chem Phys 1995, 103, 4572-4585.
26. Ema, I.; García de la Vega, J. M.; Ramírez, G.; López, R.; Fernández Rico, J.; Meißner, H.; Paldus, J. J Comput Chem 2003, 24, 859-868.