Hartree-Fock calculation for excited states

International Journal of Quantum Chemistry

Volumn 113, Issue 5, 2013, Pages 690-693

  Tassi, M ^a   Theophilou, Iris ^a   Thanos, S ^a  

^a INSTITUTE OF MATERIALS SCIENCE   (Greece)

Author keywords

excitation energies; excited states; Hartree Fock; single determinental approach; single excited

Indexed keywords

CONFIGURATION INTERACTIONS; EXCITED-STATE WAVEFUNCTIONS; GROUND STATE PROPERTIES; HARTREE-FOCK; HARTREE-FOCK CALCULATIONS; HARTREE-FOCK METHODS; NA ATOMS; SINGLE DETERMINENTAL APPROACH; SINGLE EXCITED; VIRTUAL ORBITALS;

DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; MOLECULAR PHYSICS; SODIUM;

EXCITED STATES;

EID: 84873090529     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24049     Document Type: Conference Paper

References (37)

1. A. Szabo, N. S. Ostlund, Modern Quantum Chemistry; Mac-Milan Publishing: New York, 1982.
2. R. McWeeny, B. T. Sutcliffe, Methods of MolecularQuantum Mechanics; Academic Press: London 1969.
3. E. R. Davidson, L. Z. Stenkamp, Int. J.Quant. Chem. Symp. 1976, 10, 21.
4. R. Colle, A. Fortunelli, O. Salvetti, Theor. Chim. Acta 1987, 71, 467.
5. A. K. Theophilou, J. Phys. C 1979, 12, 5419.
6. N. I. Gidopoulos, A. K. Theophilou, Philos. Mag. B 1994, 69, 1067.
7. V. N. Glushkov, Comput. Lett. 2007, 3, 65.
8. V. N. Glushkov, A. Ya. Tsaune, USSR Comp.Mathemat. Math. Phys. 1986, 25, 196.
9. V. N. Glushkov, Opt. Spectrosc. 2002, 93, 11.
10. V. N. Glushkov, Opt. Spectrosc. 2005, 99, 684.
11. V. N. Glushkov, M. Levy, J.Chem. Phys. 2007, 126, 174106.
12. V. N. Glushkov, N. I. Gidopoulos, Int. J.Quantum Chem. 2007, 126, 174106.
13. V. N. Glushkov, J. Assfeld, Chem. Phys. 2010, 132, 204106.
14. N. I. Gidopoulos, P. G. Papaconstantinou, E. K. U. Gross, Phys. Rev. Lett. 2002, 88, 033003.
15. I. Andrejkovics, A. Nagy, Chem. Phys. Lett. 1998, 269, 489.
16. A. Nagy, J. Phys. B 2001, 34, 2363.
17. N. I. Gidopoulos, P. G. Papaconstantinou, E. K. U. Gross, Physica B 2002, 318, 328.
18. A. K. Theophilou, P. G. Papaconstantinou, Phys. Rev. A 2000, 61, 022502
19. V. N. Glushkov, A. K. Theophilou, Phys. Rev. A 2001, 64, 2313.
20. V. N. Glushkov, A. K. Theophilou, Phys. Rev. A 2002, 35, 2313.
21. W. Kohn, Phys. Rev. A. 1986, 59, 3359.
22. E. K. U. Gross, L. N. Oliveira, W. Kohn, Phys. Rev. A 1988, 37, 2805; 2809; 2821.
23. E. Runge, E. K. U. Gross, Phys. Rev. Lett. 1984, 52, 997.
24. M. Petersilka, U. J. Gossmann, E. K. U. Gross, Phys. Rev. Lett. 1996, 76, 1212.
25. D. J. Tozer, N. C. Handy, J. Chem. Phys. 1998, 109, 10180.
26. C. Jamorski, M. E. Casida, D. R. Salahub, J.Chem. Phys. 1996, 104, 5134.
27. P. Carsky, In Encyclopedia of Computanional Chemistry, P. v. R. Schleyer, N. L. Clark, J. H. F. S. Gasteiger, III, P. R. Schreiner, Eds.; Wiley: Chichester, UK, 1998, p. 485.
28. W. Kutzelnigg, J. Mol. Struc. (THEOCHEM) 1988, 181, 33.
29. R. J. Buenker, S. D. Peyerimhoff, W. Butscher, Mol. Phys. 1978, 35, 771.
30. R. J. Buenker, S. D. Peyerimhoff, P. J. Bruna,In Computational Theoretical Organic Chemistry, I. G. Csizmadia, R. Daiudel, Eds.; Reidel Dordrecht: The Netherlands, 1981, p. 91.
31. B. O. Roos, Adv. Chem. Phys. 1987, 69, 399.
32. K. Andersson, B. O. Roos, In Modern Electronic Structure Theory, D. R. Yarkony, Eds.; World Scientific: New York, 1995, Vol. 1, p. 55.
33. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, J. A. Montgomery, J. Comput. Chem. 1993, 14, 1347.
34. T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
35. Yu. Ralchenko, A. Kramida, J. Reader, NistAtomic Spectra Database, NIST Reference Database 78, NationalInstitude of Standards and Technology, Gaithersburg, MD, 1995, Available at: http://www.nist.gov/pml/data/asd.cfm. Accessed on March 1995.
36. C. Henriet, G. Verhaegen, Phys. Scr. 1986, 33, 299.
37. K. L. Baluja, A. Z. Msezane, J. Phys. B 2001, 34, 3157.