Toward the exact solution of the electronic schrödinger equation for noncovalent molecular interactions: Worldwide distributed Quantum Monte Carlo calculations

Journal of Physical Chemistry A

Volumn 112, Issue 10, 2008, Pages 2104-2109

  Korth, Martin ^a   Lüchow, Arne ^b   Grimme, Stefan ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DISTRIBUTED COMPUTER SYSTEMS; FLOW INTERACTIONS; HYDROGEN; MONTE CARLO METHODS; NONMETALS; NUCLEIC ACIDS; ORGANIC ACIDS; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

AB INITIO QUANTUM CHEMISTRY; AMERICAN CHEMICAL SOCIETY (ACS); CORRELATION FACTORS; COUPLED-CLUSTER (CC); DINGER EQUATION; DNA BASE; EXACT SOLUTIONS; INTERACTION ENERGIES; LARGE SCALE DISTRIBUTED COMPUTING; MEAN ABSOLUTE DEVIATION (MAD); NUMERICALLY STABLE; OPTIMIZATION PROCEDURES; QUANTUM MONTE CARLO (QMC); QUANTUM MONTE CARLO (QMC) CALCULATIONS; WAVE FUNCTION METHODS;

FERMI SURFACE;

ADENINE; CYTOSINE; DNA; GUANINE; THYMINE;

ARTICLE; BASE PAIRING; CHEMICAL STRUCTURE; CHEMISTRY; ENERGY TRANSFER; HYDROGEN BOND; MONTE CARLO METHOD; QUANTUM THEORY;

ADENINE; BASE PAIRING; CYTOSINE; DNA; ENERGY TRANSFER; GUANINE; HYDROGEN BONDING; MODELS, MOLECULAR; MONTE CARLO METHOD; QUANTUM THEORY; THYMINE;

EID: 41249092742     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp077592t     Document Type: Article

References (38)

1. Nir, E.; Kleinermanns, K.; de Vries, M. S. Nature 2000, 408, 949.
2. Sponer, J.; Leszczynski, J.; Hobza, P. Biopolymers 2002, 61, 3.
3. Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985.
4. Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2005, 7, 1624.
5. Sinnokrot, M. O.; Sherrill, C. D. J. Phys. Chem. A 2006, 110, 10656.
6. Helgaker, T.; Jorgensen, P.; Olsen, J. Molecular Electronic-Structure Theory; Wiley: Sussex, 2000.
7. Grimme, S.; Antony, J.; Schwabe, T. Mück-Lichtenfeld, C. Org. Biomol. Chem. 2007, 5, 741.
8. Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2007, 9, 3397.
9. Grimme, S.; Diedrich, C.; Korth, M. Angew. Chem., Int. Ed. 2006, 45, 625.
10. Hammond, B. L.; Lester, W. A., Jr.; Reynolds, P. J. Monte Carlo Methods in Ab Initio Quantum Chemistry; World Scientific: Singapore, 1994.
11. Mella, M.; Anderson, J. B. J. Chem. Phys. 2003, 119, 8225.
12. Diedrich, C.; Lüchow, A.; Grimme, S. J. Chem. Phys. 2005, 123, 184106.
13. Benedek, N. A.; Snook, L. K.; Towler, M. D.; Needs R. J. J. Chem. Phys. 2006, 125, 104302.
14. Towler, M. D. Phys. Status Solidi 2006, 243, 2573.
15. Lüchow, A.; Anderson, J. B. J. Chem. Phys. 1996, 105, 7573.
16. Sorella, A.; Casula, M.; Rocca, D. J. Chem. Phys. 2007, 127, 014105.
17. Manten, S.; Lüchow, A. J. Chem. Phys. 2003, 119, 1307.
18. Williamson, A. J.; Hood, R. Q.; Grossman, J. C. Phys. Rev. Lett. 2001, 87, 246406.
19. Anderson, D. BOINC; see http://boinc.berkeley.edu.
20. Korth, M.; Grimme, S. QMC@HOME; see http://qah.uni-muenster.de.
21. Lüchow, A.; et al. Amolqc; Universität Düsseldorf: Düsseldorf, 2002.
22. Schütz, M.; Werner, H.-J. J. Chem. Phys. 2001, 114, 661.
23. Schütz, M. J. Chem. Phys. 2000, 113, 9986.
24. Schmidt, K. E.; Moskowitz, J. W. J. Chem. Phys. 1990, 93, 4172.
25. Diedrich, C. Dissertation; Universität Münster: Münster, 2005.
26. Ovcharenko, I.; Aspuru-Guzik, A.; Lester, W. A., Jr. J. Chem. Phys. 2001, 114, 7790.
27. Grimme, S. J. Chem. Phys. 2003, 118, 9095.
28. Ahlrichs, R.; et al. TURBOMOLE Version 5.6; Universität Karlsruhe: Karlsruhe, 2003.
29. Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem. Phys. Lett. 1998, 286, 243.
30. Grimme, S. J. Comput. Chem. 2004, 25, 1463.
31. Reynolds, P. J.; Ceperley, D. M.; Alder, B. J.; Lester, W. A., Jr. J. Chem. Phys. 1982, 77, 5593.
32. Umrigar, C. J.; Nightingale, M. P.; Runge, K. J. J. Chem. Phys. 1993, 99, 2865.
33. Jurecka, P.; Hobza, P. J. Am. Chem. Soc. 2003, 125, 15608.
34. Kolar, M.; Hobza, P. J. Phys. Chem. A 2007, 111, 5851.
35. Hill, J. G.; Platts, J. A.; Werner, H.-J. Phys. Chem. Chem. Phys. 2006, 8, 4072.
36. Antony, J.; Grimme, S. J. Phys. Chem. A 2007, 111, 4862.
37. Hesselmann, A.; Jansen, G.; Schütz, M. J. Am. Chem. Soc. 2006, 128, 11730.
38. Patkowski, K.; Szalewicz, K.; Jeziorski, B. J. Chem. Phys. 2006, 125, 154107.