Citation: ZOU Jing-Xiang, SHEN Jun, XU En-Hua, FANG Tao, LI Shu-Hua. Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework[J]. Acta Physico-Chimica Sinica, ;2017, 33(7): 1277-1287. doi: 10.3866/PKU.WHXB2017040702 shu

Multireference Perturbation Theory and Multireference Coupled Cluster Theory Based on the “Block-Correlation” Framework

1.
School of Chemistry and Chemical Engineering, Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, Nanjing University, Nanjing 210023, P. R. China;
2.
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States;
3.
Graduate School of System Informatics, Kobe University, Kobe, Hyogo 657-0025, Japan

Received Date: 1 December 2016
Revised Date: 21 March 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (21333004, 21673110).

Well-developed conventional single-reference electron-correlation methods usually fail to describe the dissociation of covalent bonds, di(or poly)radical systems or electronic structures of the excited states. Based on a multi-determinantal wave function, recently emerged multireference perturbation theories and coupled cluster theories can give drastically improved results; however, there is still no satisfactory scheme so far. In this monograph, alternative multireference perturbation theories and coupled cluster theories based on the "block-correlation" framework has been introduced and illustrated in detail, together with proper comparisons with other common electron-correlation methods. Future perspectives upon multireference theories have also been briefly discussed.
- Multireference,
- Block-correlated perturbation theory,
- Block-correlated coupled cluster theory,
- Multiple bond dissociation,
- Energy potential surface
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
8. [8]
9. [9]
10. [10]
11. [11]
12. [12]
13. [13]
14. [14]
15. [15]
16. [16]
17. [17]
18. [18]
19. [19]
20. [20]
21. [21]
22. [22]
23. [23]
24. [24]
25. [25]
26. [26]
27. [27]
28. [28]
29. [29]
30. [30]
31. [31]
32. [32]
33. [33]
34. [34]
35. [35]
36. [36]
37. [37]
38. [38]
39. [39]
40. [40]
41. [41]
42. [42]
43. [43]
44. [44]
45. [45]
46. [46]
47. [47]
48. [48]
49. [49]
50. [50]
51. [51]
52. [52]
53. [53]
54. [54]
55. [55]
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