Bond-based corrections to semi-empirical and ab initio electronic structure calculations

Chemical Physics Letters

Volumn 402, Issue 4-6, 2005, Pages 524-528

  Long, David A ^a   Anderson, James B ^b  

^a KENYON COLLEGE   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; ERROR CORRECTION; OPTIMIZATION;

AB INITIO CALCULATIONS; ABSOLUTE ERRORS; BOND-BASED CORRECTIONS; ELECTRONIC STRUCTURE CORRECTIONS;

CHEMICAL BONDS;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; HEAT; STRUCTURE ANALYSIS; THERMAL ANALYSIS;

EID: 12344274598     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.12.086     Document Type: Article

References (15)

1. L.A. Curtiss, K. Raghavachari, P.C. Redfern, V. Rassolov, and J.A. Pople J. Chem. Phys. 109 1998 7764
2. A.D. Becke Phys. Rev. A 38 1988 3098
3. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
4. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
5. V.N. Staroverov, G.E. Scuseria, J. Tao, and J.P. Perdew J. Chem. Phys. 119 2003 12129
6. D.R. Hartree The Calculation of Atomic Structures 1957 Wiley
7. A. Lüchow, and J.B. Anderson Ann. Rev. Phys. Chem. 51 2000 501
8. J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
9. L. Hu, X. Wang, L. Wong, and G. Chen J. Chem. Phys. 119 2003 11501
10. X. Wang, L. Hu, L. Wong, and G. Chen Mol. Simulat. 30 2004 9
11. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
12. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 112 2000 7374
13. J.A. Nelder, and R. Mead Comp. J. 7 1965 308
14. S. Glasstone Textbook of Physical Chemistry second edn. 1946 Van Nostrand New York
15. K. Fajans Berichte der Deutschen Chemischen Gesellschaft 53 1920 643