Maximum locality in occupied and virtual orbital spaces using a least-change strategy

Journal of Chemical Physics

Volumn 131, Issue 12, 2009, Pages

  Ziólkowski, Marcin ^a   Jansík, Branislav ^a   Jørgensen, Poul ^a   Olsen, Jeppe ^a  

^a AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC BASIS FUNCTIONS; ATOMIC-ORBITAL BASIS; DELOCALIZATIONS; HARTREE-FOCK; LOCAL ORBITALS; LOCALIZATION SCHEMES; NEW STRATEGY; ORBITAL BASIS; ORBITAL SPACE; ORBITALS; ORTHONORMAL; ORTHONORMAL BASIS; ORTHONORMAL BASIS FUNCTIONS; ORTHONORMALIZATION; TRANSFORMATION MATRICES; UNDERLYING PRINCIPLES; VIRTUAL ORBITALS; VIRTUAL SPACES;

WIRELESS TELECOMMUNICATION SYSTEMS;

EID: 70349626157     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3230604     Document Type: Article

References (35)

1. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2002).
2. P. Pulay, Chem. Phys. Lett. 0009-2614 100, 151 (1983). 10.1016/0009-2614(83)80703-9
3. S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 296 (1960). 10.1103/RevModPhys.32.296
4. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 0034-6861 32, 300 (1960). 10.1103/RevModPhys.32.300
5. S. F. Boys, in Quantum Theory of Atoms, Molecules and Solid State, edited by, P. -O. Löwdin, (Academic, New York, 1966), p. 253.
6. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 0034-6861 35, 457 (1963). 10.1103/RevModPhys.35.457
7. C. Edmiston and K. Ruedenberg, J. Chem. Phys. 0021-9606 43, S97 (1965). 10.1063/1.1701520
8. C. Edmiston and K. Ruedenberg, in Quantum Theory of Atoms, Molecules and Solid State, edited by, P. -O. Löwdin, (Academic, New York, 1966), p. 263.
9. D. A. Kleier, T. A. Halgren, J. H. Jr.Hall, and W. N. Lipscomb, J. Chem. Phys. 0021-9606 61, 3905 (1974). 10.1063/1.1681683
10. W. von Niessen, J. Chem. Phys. 0021-9606 56, 4290 (1972). 10.1063/1.1677859
11. V. Magnasco and A. Perico, J. Chem. Phys. 0021-9606 47, 971 (1967). 10.1063/1.1712065
12. J. Pipek and P. G. Mezey, J. Chem. Phys. 0021-9606 90, 4916 (1989). 10.1063/1.456588
13. F. Aquilante, T. B. Pedersen, A. S. de Merás, and H. Koch, J. Chem. Phys. 0021-9606 125, 174101 (2006). 10.1063/1.2360264 (Pubitemid 44707814)
14. J. E. Subotnik, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 0021-9606 123, 114108 (2005). 10.1063/1.2033687 (Pubitemid 41377058)
15. S. Saebo and P. Pulay, J. Chem. Phys. 0021-9606 86, 914 (1987). 10.1063/1.452293
16. S. Saebo and P. Pulay, J. Chem. Phys. 0021-9606 88, 1884 (1988). 10.1063/1.454111
17. S. Saebo and P. Pulay, Annu. Rev. Phys. Chem. 0066-426X 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
18. C. Hampel and H. -J. Werner, J. Chem. Phys. 0021-9606 104, 6286 (1996). 10.1063/1.471289
19. M. Schutz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. 0021-9606 111, 5691 (1999). 10.1063/1.479957
20. G. Hetzer, M. Schutz, H. Stoll, and H. -J. Werner, J. Chem. Phys. 0021-9606 113, 9443 (2000). 10.1063/1.1321295 (Pubitemid 32085123)
21. M. Schutz, J. Chem. Phys. 0021-9606 113, 9986 (2000). 10.1063/1.1323265 (Pubitemid 32076893)
22. M. Schutz and H. -J. Werner, J. Chem. Phys. 0021-9606 114, 661 (2001). 10.1063/1.1330207 (Pubitemid 32138502)
23. O. Christiansen, P. Manninen, P. Jørgensen, and J. Olsen, J. Chem. Phys. 0021-9606 124, 084103 (2006). 10.1063/1.2173249 (Pubitemid 43313486)
24. V. Weijo, P. Manninen, P. Jørgensen, O. Christiansen, and J. Olsen, J. Chem. Phys. 0021-9606 127, 074106 (2007). 10.1063/1.2752813 (Pubitemid 47294361)
25. D. Maynau, S. Evangelisti, N. Guih́ry, C. J. Calzado, and J. -P. Malrieu, J. Chem. Phys. 0021-9606 116, 10060 (2002). 10.1063/1.1476312 (Pubitemid 34711715)
26. C. Angeli, C. J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guih́ry, T. Leininger, J. -P. Malrieu, D. Maynau, J. V. P. Ruiz, and M. Sparta, Mol. Phys. 0026-8976 101, 1389 (2003). 10.1080/0026897031000082149
27. P. -O. Löwdin, J. Chem. Phys. 0021-9606 18, 365 (1950). 10.1063/1.1747632
28. B. C. Carlson and J. M. Keller, Phys. Rev. 0096-8250 105, 102 (1957). 10.1103/PhysRev.105.102
29. B. Jansík, S. Høst, M. P. Johansson, P. Jørgensen, J. Olsen, and T. Helgaker, J. Chem. Theory Comput. 1549-9618 5, 1027 (2009). 10.1021/ct800562h
30. B. Jansík, S. Høst, M. P. Johansson, P. Jørgensen, J. Olsen, and T. Helgaker, Phys. Chem. Chem. Phys. 1463-9076 11, 5805 (2009). 10.1039/b901987a
31. L. Cederbaum, J. Schirmer, and H. -D. Meyer, J. Phys. A 0305-4470 22, 2427 (1989). 10.1088/0305-4470/22/13/035
32. T. H. Jr.Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
33. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 0021-9606 100, 5829 (1994). 10.1063/1.467146
34. M. P. Johansson, J. Phys. Chem. C 1932-7447 113, 524 (2009). 10.1021/jp8087918
35. J. W. Boughton and P. Pulay, J. Comput. Chem. 0192-8651 14, 736 (1993). 10.1002/jcc.540140615