An incremental approach for correlation contributions to the structural and cohesive properties of polymers. Coupled-cluster study of trans-polyacetylene

Chemical Physics

Volumn 224, Issue 2-3, 1997, Pages 121-131

  Yu, Ming ^a   Kalvoda, Simon ^a   Dolg, Michael ^a  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

Electron correlation; Incremental method; Polyacetylene

Indexed keywords

EID: 0031315082     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00257-7     Document Type: Article

References (60)

1. Computer code CRYSTAL88, Quantum Chemistry Program Exchange, R. Dovesi, V.R. Saunders, C. Roetti, computer code CRYSTAL92, Gruppo di Chimica Teorica, University of Torino and United Kingdom Science and Engineering, Research Council Laboratory, Daresbury, 1992.
2. C. Pisani, R. Dovesi, C. Roetti, in: G. Berthier et al. (Eds), Hartree-Fock Ab initio Treatment of Crystalline Systems, Lecture Notes in Chemistry, vol. 48, Springer, Berlin, 1988.
3. M. Causa, R. Dovesi, C. Roetti, Phys. Rev. B 43 (1991) 11937.
4. M. Causa, A. Zupan, Chem. Phys. Lett. 220 (1994) 145.
5. For an extensive discussion see, e.g., P. Fulde, Electron Correlations in Molecules and Solids, Springer Series in Solid-State Sciences 100, Springer, Berlin, 1991.
6. For a recent summary of DFT see, e.g., J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory, A Tool for Chemistry, Elsevier, Amsterdam, 1995.
7. G. Stollhoff, P. Fulde, Z. Phys. B 26 (1977) 251.
8. G. Stollhoff, P. Fulde, Z. Phys. B 29 (1978) 231.
9. G. Stollhoff, P. Fulde, J. Chem. Phys. 73 (1980) 4548.
10. H. Stoll, Phys. Rev. B 46 (1991) 6700.
11. H. Stoll, J. Chem. Phys. 97 (1992) 8449.
12. B. Paulus, P. Fulde, H. Stoll, Phys. Rev. B 51 (1995) 10572.
13. B. Paulus, P. Fulde, H. Stoll, Phys. Rev. B 54 (1996) 2556.
14. S. Kalvoda, B. Paulus, P. Fulde, H. Stoll, Phys. Rev. B 55 (1997) 4027.
15. B. Paulus, F.-J. Shi, H. Stoll, J. Phys. Cond. Matter 9 (1997) 2745.
16. K. Doll, M. Dolg, P. Fulde, H. Stoll, Phys. Rev. B 52 (1995) 4842.
17. K. Doll, M. Dolg, H. Stoll, Phys. Rev. B 54 (1996) 13529.
18. K. Doll, M. Dolg, P. Fulde, H. Stoll, Phys. Rev. B, in press, 1997.
19. M. Kertesz, J. Koller, A. Azman, J. Chem. Soc. Commun. 575 (1978).
20. M. Kertesz, J. Koller, A. Azman, Adv. Quant. Chem. 15 (1982) 161.
21. A. Karpfen, J. Petkov, Solid State Commun. 29 (1979) 251.
22. A. Karpfen, J. Petkov, Theor. Chim. Acta 53 (1979) 65.
23. A. Karpfen, Phys. Scr. T 1 (1982) 79.
24. C.R. Fincher, C.-E. Chen, A.J. Heeger, A.G. MacDiarmid, J.B. Hastings, Phys. Rev. Lett. 48 (1982) 100.
25. H. Kahlert, O. Leitner, G. Leising, Synthetic Metals 17 (1987) 467.
26. R.E. Peierls, Quantum Theory of Solids, Clarendon, Oxford, 1955.
27. S. Suhai, J. Chem. Phys. 73 (1980) 3843.
28. S. Suhai, Phys. Rev. B 27 (1983) 3506.
29. S. Suhai, Chem. Phys. Lett. 96 (1983) 619.
30. A. Karpfen, R. Höller, Solid State Comm. 37 (1981) 179.
31. R. Dovesi, Int. J. Quant. Chem. 26 (1984) 197.
32. H. Teramae, T. Yamabe, A. Imamura, J. Chem. Phys. 81 (1984) 3564.
33. H. Teramae, Theor. Chim. Acta 94 (1996) 311.
34. M. Springborg, Phys. Rev. B 33 (1986) 8475.
35. M. Springborg, Phys. Rev. B 37 (1988) 1218.
36. P. Vogl, D.K. Campbell, Phys. Rev. Lett. 62 (1989) 2012.
37. P. Vogl, D.K. Campbell, Phys. Rev. B 41 (1990) 12797.
38. G. König, G. Stollhoff, Phys. Rev. Lett. 65 (1990) 1239.
39. S. Suhai, Int. J. Quant. Chem. 42 (1992) 193.
40. S. Suhai, Phys. Rev. B 51 (1995) 16553.
41. R. Knab, W. Förner, J. Čížek, J. Ladik, J. Mol. Struct. 366 (1996) 11.
42. W. Förner, R. Knab, J. Čížek, J. Ladik, J. Chem. Phys. 106 (1997) 10248.
43. R. Knab, W. Fërner, J. Ladik, J. Phys.: Condens. Matter 9 (1997) 2043.
44. J.-Q. Sun, R.J. Bartlett, J. Chem. Phys. 104 (1996) 8553.
45. C.H. Choi, M. Kertesz. A. Karpfen, J. Chem. Phys., in press, 1997.
46. D. Baeriswyl, D.K. Campbell, S. Mazumdar, in: H.G. Kiess (Ed.), Conjugated Conducting Polymers, Springer Series in Solid-State Sciences 102, Springer, Berlin, 1992.
47. T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007.
48. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor; C. Hampel, K. Peterson, H.-J. Werner, Chem. Phys. Lett. 190 (1992) 1.
49. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, with contributions from J. Almlöf, R.D. Amos, M.J.O. Deegan, S.T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A.J. Stone, P.R. Taylor; C. Hampel, K. Peterson, H.-J. Werner, Chem. Phys. Lett. 190 (1992) 1.
50. P.J. Knowles, C. Hampel, H.-J. Werner, J. Chem. Phys. 99 (1993) 5219.
51. GAMESS US ab initio program package; M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.J. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14 (1993) 1347.
52. A. Shukla, M. Dolg, H. Stoll, P. Fulde, Chem. Phys. Lett. 262 (1996) 213.
53. ATMSCF atomic electronic structure code, R.M. Pitzer, The Ohio State University, Columbus, 1979.
54. MCHF atomic electronic structure code, C. Froese Fischer, The Hartree-Fock Method for Atoms - A Numerical Approach, Wiley, New York, 1976.
55. J.M. Foster, S.F. Boys, Rev. Mod. Phys. 32 (1965) 1293.
56. G. Rauhut, J.W. Boughton, P. Pulay, J. Chem. Phys. 103 (1995) 5662.
57. C. Hampel, H.-J. Werner, J. Chem. Phys. 104 (1996) 6286.
58. J. Gräfenstein, H. Stoll, P. Fulde, Chem. Phys. Lett. 215 (1993) 611.
59. C.S. Yannoni, T.C. Clarke. Phys. Rev. Lett. 51 (1983) 1191.
60. M.J. Duijvestijn, A. Manenshijn, J. Schmidt, R.A. Wind, J. Mag. Reson. 64 (1985) 451.