Orbital-unrelaxed Lagrangian density matrices for periodic systems at the local MP2 level

Journal of Physics: Conference Series

Volumn 117, Issue 1, 2008, Pages

  Usvyat, Denis ^a   Schütz, Martin ^a  

^a UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50849121407     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/117/1/012027     Document Type: Conference Paper

References (41)

1. Suhai S and Ladik J 1982 J. Phys. Chem. 15 4327
2. Sun J Q and Bartlett R J 1996 J. Chem. Phys. 104 8553
3. Hirata S, Grabowski I, Tobita M and Bartlett R J 2001 Chem. Phys. Lett. 345 475
4. Hirata S, Podeszwa R, Tobita M and Bartlett R J 2004 J. Chem. Phys. 120 2581
5. Stollhoff G and Fulde P 1977 Z. Phys. B 26 251
6. Kiel B, Stollhoff G, Weigel C, Fulde P and Stoll H 1982 Z. Phys. B 46 1
7. König G and Stollhoff G 1990 Phys. Rev. Lett. 63 1239
8. Stoll H 1992 Phys. Rev. B 46 6700
9. Stoll H 1992 Chem. Phys. Lett. 191 548
10. Shukla A, Dolg M, Fulde P and Stoll H 1999 Phys. Rev. B 60 5211
11. Rosciszewski K, Paulus B, Fulde P and Stoll H 1999 Phys. Rev. B 60 7905
12. Voloshina E and Paulus B 2006 J Chem. Phys. 124 234711
13. Paulus B, Rosciszewski K, Gaston N, Schwerdtfeger P and Stoll H 2004 Phys. Rev. B 70 165106
14. Voloshina E, Gaston N and Paulus B 2007 J Chem. Phys. 126 134115
15. Almlöf J 1991 Chem. Phys. Letters 181 319
16. Ayala P Y, Kudin K N and Scuseria G E 2001 J Chem. Phys. 115 9698
17. Pisani C, Busso M, Capecchi G, Casassa S, Dovesi R, Maschio L, Zicovich-Wilson C and Schütz M 2005 J. Chem. Phys. 122 094113
18. Maschio L, Usvyat D, Pisani C, Manby F R, Casassa S and Schütz M 2007 Phys. Rev. B 76 075101
19. Usvyat D, Maschio L, Manby F R, Schütz M, Casassa S and Pisani C 2007 Phys. Rev. B 76 075102
20. Resta R 1994 Rev. Mod. Phys. 66 899
21. Pisani C, Casassa S and Maschio L 2006 Z. Phys. Chem. 220 913
22. Casassa S, Halo M, Maschio L, Roetti C and Pisani C 2006 Theor. Chem. Acc. 117 781
23. Dovesi R, Saunders V R, Roetti C, Orlando R, Zicovich-Wilson C, Pascale F, Civalleri B, Harrison KDNM, Bush I J, D'Arco P and Llunell M 2006 Crystal06 user's manual
24. Helgaker T, Jorgensen P and Olsen J Wiley, 2000 Molecular Electronic-Structure Theory
25. Knowles P, MSchütz and Werner H J 2000 Modern Methods and Algorithms of Quantum Chemistry (NIC Series no 1) ed Grotendorst J (John von Neumann Institute for Computing (NIC)) p 69
26. Crawford T and Schaefer H Wiley-VCH, 2000 in Reviews in Computational Chemistry, Vol. 14, chapter 2, edited by K. B. Lipkowitz and D. B. Boyd,
27. Bartlett R J and Musial M 2007 Rev. Mod. Phys. 79 291
28. Schütz M, Hetzer G and Werner H J 1999 J. Chem. Phys. 111 5691
29. Schütz M, Werner H J, Lindh R and Manby F R 2004 J. Chem. Phys. 121 737
30. Thouless D J 1960 Nucl. Phys. 21 225
31. Zicovich-Wilson C M and Dovesi R 2007 in Beyond Standard Quantum Chemistry: Applications From Gas to Condensed Phases, chapter 8, edited by R. Hernandez-Lamoneda
32. See http://www.crystal.unito.it/
33. Catti M, Pavese A, Dovesi R and Saunders V C 1993 Phys. Rev. B 47 9189
34. Polly R, Werner H J, Manby F R and Knowles P J 2004 Mol. Phys. 102 2311
35. See http://www.molpro.net/info/current/molpro_basis
36. Werner H J, Knowles P J, Lindh R, Manby F R, Schütz M, Celani P, Korona T, Rauhut G, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Hampel C, Hetzer G, Lloyd A W, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pitzer R, Schumann U, Stoll H, Stone A J, Tarroni R and Thorsteinsson T 2007 Molpro, version 2006.2, a package of ab initio programs see http://www.molpro.net
37. Müller K A and Burkard H 1979 Phys. Rev. B 19 3593
38. Evarestov R A, Bandura A V and Aleksandrov V E 2006 Phys. Status Solidi (b) 243 2756
39. Habas M P, Dovesi R and Lichanot A 2005 J. Phys.: Condens. Matter 10 6897
40. Bredow T, Heitjans P and Wilkening M 2005 Phys. Rev. B 70 115111
41. Cora F 2005 Mol. Phys. 103 2483