Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Petruzielo, F R ^a   Toulouse, Julien ^b   Umrigar, C J ^a  

^a Laboratory of Atomic and Solid State Physics and Sibley School of Mechanical and Aerospace Engineering   (United States)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTICS; BASIS FUNCTIONS; BASIS SETS; GAUSSIAN EXPANSION; GENERAL METHOD; HOMONUCLEAR DIATOMIC MOLECULES; MOLECULAR ELECTRONIC STRUCTURE CALCULATIONS; MULTICONFIGURATIONAL SELF-CONSISTENT FIELDS; NATURAL ORBITALS; PRIMITIVE FUNCTION; PSEUDOPOTENTIALS; QUANTUM MONTE CARLO; WEAK COUPLINGS;

ARGON; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GAUSSIAN DISTRIBUTION; MOLECULAR ELECTRONICS; TIME VARYING SYSTEMS;

OPTIMIZATION;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON; MONTE CARLO METHOD; QUANTUM THEORY;

ELECTRONS; MOLECULAR STRUCTURE; MONTE CARLO METHOD; QUANTUM THEORY;

EID: 79951803070     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3551512     Document Type: Article

References (34)

1. T. Dunning Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
2. S. Boys, Proc. R. Soc. London A 200, 542554 (1950).
3. T. Kato, Commun. Pure Appl. Math. 10, 151177 (1957). 10.1002/cpa. 3160100201
4. W. Foulkes, L. Mitas, R. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 3383 (2001). 10.1103/RevModPhys.73.33
5. F. R. Petruzielo, J. Toulouse, and C. J. Umrigar, J. Chem. Phys. 132, 094109 (2010). 10.1063/1.3342062
6. J. Almlf and P. Taylor, J. Chem. Phys. 86, 4070 (1987). 10.1063/1.451917
7. P.-O. Widmark, P.-A. Malmqvist, and B. Roos, Theor. Chim. Acta 77, 291 (1990). 10.1007/BF01120130
8. P.-O. Widmark, B. Joakim, and B. Roos, Theor. Chim. Acta. 79, 419 (1991). 10.1007/BF01112569
9. V. Veryazov, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta. 111, 345 (2004). doi:10.1007/s00214-003-0537-0
10. M. Burkatzki, C. Filippi, and M. Dolg, J. Chem. Phys. 126, 234105 (2007). 10.1063/1.2741534 (Pubitemid 47141464)
11. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). doi:10.1063/1.464913
12. See supplementary material at http://dx.doi.org/10.1063/1.3551512 E-JCPSA6-134-010105 for atom specific basis sets, Gaussian fits of Gauss-Slater functions, and data used for making figures.
13. M. W. Schmidt, J. A. Boatz, K. K. Baldridge, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
14. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules, Molecular Spectra and Molecular Structure (Van Nostrand Reinhold, New York, 1979), Vol. 4.
15. L. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances 4th ed. (Hemisphere, New York, 1989).
16. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (NIST, Gaithersburg, MD, 2005).
17. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, edited by, R. D. Johnson, (NIST, Gaithersburg, MD, 2010).
18. R. Grisenti, W. Schollkopf, J. Toennies, G. Hegerfeldt, T. Kohler, and M. Stoll, Phys. Rev. Lett. 85, 2284 (2000). 10.1103/PhysRevLett.85.2284
19. V. E. Bondybey and J. H. English, J. Chem. Phys. 80, 568 (1984). 10.1063/1.446434
20. R. Aziz and M. Slaman, Chem. Phys. 130, 187 (1989). 10.1016/0301-0104(89) 87048-X
21. Z. Fu, G. W. Lemire, G. A. Bishea, and M. D. Morse, J. Chem. Phys. 93, 8420 (1990). 10.1063/1.459280
22. P. R. Herman, P. E. Larocque, and B. P. Stoicheff, J. Chem. Phys. 89, 4535 (1988). 10.1063/1.454794
23. See http://www.burkatzki.com/pseudos/index.2.html
24. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). 10.1063/1.460205
25. J. Toulouse and C. Umrigar, J. Chem. Phys. 126, 084102 (2007). 10.1063/1.2437215 (Pubitemid 46355599)
26. J. Toulouse and C. Umrigar, J. Chem. Phys. 128, 174101 (2008). 10.1063/1.2908237 (Pubitemid 351644876)
27. C. Umrigar, J. Toulouse, C. Filippi, S. Sorella, and R. Hennig, Phys. Rev. Lett. 98, 110201 (2007). 10.1103/PhysRevLett.98.110201 (Pubitemid 46434400)
28. R. J. Needs, M. D. Towler, N. D. Drummond, and P. Löpez Ros, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/2/023201
29. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, England, 2000).
30. J. C. Grossman, J. Chem. Phys. 117, 1434 (2002). 10.1063/1.1487829 (Pubitemid 34923891)
31. N. Nemec, M. D. Towler, and R. J. Needs, J. Chem. Phys. 132, 034111 (2010). 10.1063/1.3288054
32. K. Irikura, J. Phys. Chem. Ref. Data 36, 389 (2007). 10.1063/1.2436891
33. Y. R. Luo, Comprehensive Handbook of Chemical Bond Energies (CRC Press, Boca Raton, FL, 2007).
34. D. Feller and K. A. Peterson, J. Chem. Phys. 110, 8384 (1999). 10.1063/1.478747