CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density

Computational Biology and Chemistry

Volumn 27, Issue 3, 2003, Pages 197-209

  Pacios, Luis F ^a  

^a UNIVERSIDAD POLITÉCNICA DE MADRID   (Spain)

Author keywords

Ab initio calculations; Electron density; Functions of the electron density; Molecular properties

Indexed keywords

ATOMS; COMPUTER PROGRAMMING; NUMERICAL METHODS;

MOLECULAR CALCULATIONS;

CARRIER CONCENTRATION;

EID: 0043231345     PISSN: 14769271     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0097-8485(02)00054-2     Document Type: Article

References (50)

1. Abramov Y.A. Acta Crystallogr. A53:1997;264.
2. Bader R.F.W. Deb B.M. The Force Concept in Chemistry. 1981;Van Nostrand Reinhold Co, New York. Chapter 2.
3. Bader R.F.W., Essen H. J. Chem. Phys. 80:1984;1943.
4. Bader R.F.W. Atoms in Molecules. A Quantum Theory. 1990;Clarendon Press, Oxford.
5. Becke A.D., Edgecombe K.E. J. Chem. Phys. 98:1990;5648.
6. Cambridge Soft Corp., 1997, CS CHEM3D Pro 4.0, Cambridge, MA, USA.
7. Carbó R., Besalú E., Gironés X. Adv. Quantum Chem. 38:2000;1.
8. Clementi, E. (Ed.), 1990. Modern Techniques in Computational Chemistry, MOTECC-90. Escom, Leiden, pp. 392-394.
9. Daudel R. Compt. Rend. Acad. Sci. 225:1952;886.
10. Espinosa, E., Molins, E., 2000. J. Phys. Chem. 113, 5686.
11. Fernández-Serra M.V., Junquera J., Jelsch C., Lecomte C., Artacho E. Solid State Commun. 116:2000;395.
12. Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, Jr., J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Head-Gordon, M., Replogle, E.S., Pople, J.A., 1998. GAUSSIAN98; GAUSSIAN Inc., Pittsburgh, PA.
13. Gadre S.R., Kulkarni S.A., Shrivastava I.H. J. Chem. Phys. 96:1992;5253.
14. Gálvez O., Gómez P.C., Pacios L.F. Chem. Phys. Lett. 337:2001;263.
15. Gálvez O., Gómez P.C., Pacios L.F. J. Chem. Phys. 115:2001;11166.
16. Golden Software Inc., 1996. Surfer 6.02, Golden, CO, USA.
17. Gómez P.C., Alcolea Palafox M., Pacios L.F. J. Phys. Chem. Sect. A. 103:1999;8537.
18. Hô M., Sagar R.P., Pérez-Jordá J.M., Smith V.H., Esquivel R.O. Chem. Phys. Lett. 219:1994;15.
19. Hô M., Weaver D.F., Smith V.H., Sagar R.P., Esquivel R.O. Phys. Rev. Sect. A. 57:1998;4512.
20. Hô M., Smith V.H., Weaver D.F., Gatti C., Sagar R.P., Esquivel R.O. J. Chem. Phys. 108:1998;5469.
21. Kosov D.S., Popelier P.L.A. J. Chem. Phys. 113:2000;3969.
22. Kosov D.S., Popelier P.L.A. J. Phys. Chem. Sect. A. 104:2000;7339.
23. Leboeuf M., Köster A.M., Jug K., Salahub D.R. J. Chem. Phys. 111:1999;4893.
24. Malcolm N.O.J., Popelier P.L.A. J. Phys. Chem. Sect. A. 105:2001;7638.
25. Mezey P.G. Shape in Chemistry. An Introduction to Molecular Shape and Topology. 1993;VCH Publishers, New York.
26. Microcal Software, 1997. Origin 5.0, Northampton, MA, USA.
27. Mitchell A.S., Spackman M.A. J. Comput. Chem. 21:2000;933. and references herein.
28. Murray J.S., Politzer P. Schleyer P.vR. Encyclopedia of Computational Chemistry. 2:1998;Wiley, New York.
29. Nalewajski R.F. J. Phys. Chem. Sect. A. 104:2000;11940.
30. Noury S., Krokidis X., Fuster F., Silvi B. Comput. Chem. 23:1999;597.
31. Pacios L.F., Gálvez O., Gómez P.C. J. Phys. Chem. Sect. A. 104:2000;7617.
32. Pacios L.F., Gómez P.C. J. Comput. Chem. 22:2001;702.
33. Pacios L.F., Gálvez O., Gómez P.C. J. Phys. Chem. Sect. A. 105:2001;5232.
34. Pacios, L.F., Lazar, Z., Benali, B., 2002. J. Mol. Struc. (Theochem), 594, 89.
35. Parr R.G., Yang W. Density Functional Theory of Atoms and Molecules. 1989;Oxford University Press, New York.
36. Politzer P., Truhlar D.G. Chemical Applications of Atomic and Molecular Electrostatic Potentials. 1984;Plenum, New York.
37. Politzer P., Murray J.S. Lipkowitz K.B., Boyd D.B. Reviews in Computational Chemistry. 2:1991;VCH Publishers, New York. Chapter 7.
38. Politzer P., Murray J.S. Trends Chem. Phys. 7:1999;157.
39. Popelier P.L.A. Atoms in Molecules. An Introduction. 2000;Prentice Hall, Harlow.
40. Popelier P.L.A. Coord. Chem. Rev. 197:2000;169.
41. Popelier, P.L.A., Aicken, F.M., O'Brien, S.E., 2000. In: Chemical Modelling: Applications and Theory, vol. 1, The Royal Society of Chemistry, London, Chapter 3.
42. Ramírez J.C., Hernández-Pérez J.M., Sagar R.P., Esquivel R.O., Hô M., Smith V.H. Phys. Rev. Sect. A. 58:1998;3507.
43. Roux M., Daudel R. Compt. Rend. Acad. Sci. 240:1955;90.
44. Savin A., Becke A.D., Flad J., Nesper R., Preuss H., von Schnering H.G. Angew. Chem. Intl. Ed. Engl. 30:1991;409.
45. Savin A., Jepsen O., Flad J., Andersen O.K., Preuss H., von Schnering H.G. Angew. Chem. Int. Ed. Engl. 31:1992;187.
46. Schmidt, M.W., Balbridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.J., Koseki, S., Matsunaga, N., Nguyen, K.A., Su, S., Windus, T.L., Dupuis, M., Montgomery, J.A., GAMESS 1993. J. Comput. Chem. 14, 1347.
47. Seminario J.M., Politzer P. Modern Density Functional Theory. A Tool for Chemistry. 1995;Elsevier, Amsterdam.
48. Silvi B., Savin A. Nature. 371:1994;683.
49. Shrivastava I.H., Gadre S.R. Int. J. Quantum Chem. 49:1994;397.
50. Spackman M.A. Chem. Phys. Lett. 301:1999;425.