Communication: An efficient algorithm for evaluating the Breit and spin-spin coupling integrals

Journal of Chemical Physics

Volumn 138, Issue 11, 2013, Pages

  Shiozaki, Toru ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PHYSICAL CHEMISTRY; PHYSICS;

CARTESIAN COMPONENTS; DERIVATIVE TECHNIQUE; ELECTRON REPULSION INTEGRALS; GAUSSIAN BASIS FUNCTIONS; GAUSSIAN QUADRATURES; RECURRENCE RELATIONS; RELATIVISTIC THEORY; TWO-ELECTRON INTEGRALS;

COMPUTATION THEORY;

EID: 84875750024     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4795430     Document Type: Article

References (27)

1. T. Saue, Principles and applications of relativistic molecular calculations., Ph.D dissertation (Department of Chemistry, University of Oslo, 1996).
2. M. Reiher and A. Wolf, Relativistic Quantum Chemistry (Wiley-VCH, Germany, 2009).
3. F. Neese, J. Am. Chem. Soc. 128, 10213 (2006). 10.1021/ja061798a
4. C. Thierfelder and P. Schwerdtfeger, Phys. Rev. A 82, 062503 (2010). 10.1103/PhysRevA.82.062503
5. W. Liu, Phys. Chem. Chem. Phys. 14, 35 (2012). 10.1039/c1cp21718f
6. W. Kutzelnigg and W. Liu, J. Chem. Phys. 112, 3540 (2000). 10.1063/1.480509
7. Y. Ishikawa, Int. J. Quantum Chem., Quantum Chem. Symp. 38, 383 (1990). 10.1002/qua.560382438
8. M. Reiher and C. Kind, J. Phys. B 34, 3133 (2001). 10.1088/0953-4075/34/ 15/317
9. L. Visscher, J. Comput. Chem. 23, 759 (2002). 10.1002/jcc.10036
10. T. Shiozaki, Chem. Phys. Lett. 479, 160 (2009). 10.1016/j.cplett.2009.07. 108
11. M. Dupuis, J. Rys, and H. F. King, J. Chem. Phys. 65, 111 (1976). 10.1063/1.432807
12. H. F. King and M. Dupuis, J. Comput. Phys. 21, 144 (1976). 10.1016/0021-9991(76)90008-5
13. J. Rys, M. Dupuis, and H. F. King, J. Comput. Chem. 4, 154 (1983). 10.1002/jcc.540040206
14. R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991). 10.1063/1.461610
15. S. Reine, T. Helgaker, and R. Lindh, WIREs Comput. Mol. Sci. 2, 290 (2012). 10.1002/wcms.78
16. M. Head-Gordon and J. A. Pople, J. Chem. Phys. 89, 5777 (1988). 10.1063/1.455553
17. P. W. Abegg, Mol. Phys. 30, 579 (1975). 10.1080/00268977500102151
18. P. Chandra and R. J. Buenker, J. Chem. Phys. 79, 366 (1983). 10.1063/1.445531
19. O. Vahtras, H. Ågren, P. Jorgensen, H. J. Aa. Jensen, T. Helgaker, and J. Olsen, J. Chem. Phys. 96, 2118 (1992). 10.1063/1.462063
20. N. Flocke and V. Lotrich, J. Comput. Chem. 29, 2722 (2008). 10.1002/jcc.21018
21. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986). 10.1063/1.450106
22. F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a
23. F. Weigend, J. Comput. Chem. 29, 167 (2008). 10.1002/jcc.20702
24. K. Kornobis, N. Kumar, B. M. Wong, P. Lodowski, M. Jaworska, T. Andruniow, K. Ruud, and P. M. Kozlowski, J. Phys. Chem. A 115, 1280 (2011). 10.1021/jp110914y
25. E. F. Valeev, LIBINT, machine-generated library for efficient evaluation of molecular integrals over Gaussian. (2007).
26. BAGEL, Brilliantly Advanced General Electronic-structure Library (2012). Northwestern University, Evanston, IL, USA.
27. M. S. Kelley and T. Shiozaki, Large-scale Dirac-Breit-Fock method using density fitting. (unpublished).