Implementation of solvent reaction fields for electronic structure

Theoretical Chemistry Accounts

Volumn 107, Issue 2, 2002, Pages 90-102

  Chipman, Daniel M ^a   Dupuis, Michel ^b  

^a UNIVERSITY OF NOTRE DAME   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Boundary element methods; Reaction field; Solvent effects; Surface charge distributions; Surface dipole distributions

Indexed keywords

SOLVENT;

ALGORITHM; ARTICLE; CHEMICAL REACTION; DIPOLE; ELECTRONICS; POISSON DISTRIBUTION; REACTION ANALYSIS; STRUCTURE ANALYSIS;

EID: 0036114065     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-001-0303-0     Document Type: Article

References (42)

1. Tomasi J, Persico M (1994) Chem Rev 94: 2027
2. Cramer CJ, Truhlar DG (1999) Chem Rev 99: 2161
3. Chipman DM (2001) Theor Chem Acc
4. Dupuis M, Marquez A, Davidson ER (1999) HONDO 99, a computer program based on HONDO 95.3. Quantum Chemistry Program Exchange, Indiana University, Bloomington
5. Chipman DM (1996) J Chem Phys 104: 3276
6. Mennucci B, Tomasi J (1997) J Chem Phys 106: 5151
7. Chipman DM (1997) J Chem Phys 106: 10194
8. Zhan C-G, Bentley J, Chipman DM (1998) J Chem Phys 108: 177
9. Zhan C-G, Chipman DM (1998) J Chem Phys 109: 10543
10. Zhan C-G, Chipman DM (1999) J Chem Phys 110: 1611
11. Cossi M, Rega N, Scalmani G, Barone V (2001) J Chem Phys 114: 5691
12. Chipman DM (1999) J Chem Phys 110: 8012
13. Chipman DM (2000) J Chem Phys 112: 5558
14. Mennucci B, Cammi R, Tomasi J (1998) J Chem Phys 109: 2798
15. Cancès E, Mennucci B (2001) J Chem Phys 114: 4744
16. Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107: 3032
17. Mennucci B, Cancès E, Tomasi J (1997) J Phys Chem B 101: 10506
18. Cancès E, Mennucci B (1998) J Math Chem 23: 309
19. Tomasi J, Mennucci B, Cancès E (1999) J Mol Struct (THEOCHEM) 464: 211
20. Klamt A, Schüürmann G (1993) J Chem Soc Perkin Trans 2: 799
21. Andzelm J, Kölmel C, Klamt A (1995) J Chem Phys 103: 9312
22. Klamt A (1996) J Phys Chem 100: 3349
23. Klamt A, Jonas V (1996) J Chem Phys 105: 9972
24. Baldridge K, Klamt A (1997) J Chem Phys 106: 6622
25. Truong TN, Stefanovich EV (1995) Chem Phys Lett 240: 253
26. Truong TN, Stefanovich EV (1995) J Chem Phys 103: 3709
27. Truong TN, Nguyen UN, Stefanovich EV (1996) Int J Quant Chem Symp 30: 403
28. Purisima EO, Nilar SH (1995) J Comput Chem 16: 681
29. Foresman JB, Keith TA, Wiberg KB, Snoonian J, Frisch MJ (1996) J Chem Phys 100: 16098
30. Press WH, Flannery BP, Teukolsky SA, Vetterling WT (1986) Numerical recipies. The art of scientific computing. Cambridge University Press, Cambridge
31. Bader RFW, Henneker WH, Cade PE (1967) J Chem Phys 46: 3341
32. Bader RFW, Preston HJT (1970) Theor Chim Acta 17: 384
33. Bentley J (2000) J Phys Chem A 104: 9630
34. Lebedev VI, Laikov DN (1999) Dokl Math 59: 477
35. http://www.ccl.net/cca/software/SOURCES/FORTRAN/Lebe-dev-Laikov-Grids/ index.shtml
36. Bentley J (1998) J Phys Chem A 102: 6043
37. Dupuis M, Rys J, King HF (1976) J Chem Phys 65: 111
38. Rys J, Dupuis M, King HF (1983) J Comput Chem 4: 154
39. Dupuis M (2001) Comput Phys Commun 134: 150
40. Dupuis M, Marquez A (2001) J Chem Phys 114: 2067
41. Hariharan PC, Pople JA (1973) Theor Chim Acta 28: 213
42. Clark T, Chandrasekhar J, Spitznagel G, Schleyer PvR (1983) J Comput Chem 4: 294