Skip to main content
SpringerLink
Log in

Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The singlet–triplet splittings of the di-radicals methylene, trimethylene–methane, ortha-, meta- and para-benzynes, and cyclobutane-1,2,3,4-tetrone have become test systems for the applications of various multi-reference (MR) coupled-cluster methods. We report results close to the basis set limit computed with double ionization potential (DIP) and double electron attachment (DEA) equation-of-motion coupled-cluster methods. These di-radicals share the characteristics of a 2-hole 2-particle MR problem and are commonly used to assess the performance of MR methods, and yet require more careful study unto themselves as benchmarks. Here, using our CCSD(T)/6-311G(2d,2p) optimized geometries, we report DIP/DEA-CC results and single-reference (SR) CCSD, CCSD(T), ΛCCSD(T) and CCSDT results for comparison.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  1. Nooijen M, Bartlett RJ (1997) J Chem Phys 107:6812

    Article  CAS  Google Scholar 

  2. Tobita M, Perera SA, Musial M, Bartlett RJ, Nooijen M, Lee JS (2013) J Chem Phys 119:10713

    Article  Google Scholar 

  3. Bartlett RJ (2010) Mol Phys 108:2905

    Article  CAS  Google Scholar 

  4. Musial M, Bartlett RJ (2007) Rev Mod Phys 79:291

    Article  Google Scholar 

  5. Musial M, Perera A, Bartlett RJ (2011) J Chem Phys 134:114108

    Article  Google Scholar 

  6. Musial M, Katarzyna K, Lyakh DL, Bartlett RJ (2013) J Chem Phys 138:194103

    Article  Google Scholar 

  7. Musial M, Olszowka M, Lyakh DL, Bartlett RJ (2012) J Chem Phys 137:174102

    Article  Google Scholar 

  8. Jeziorski B, Monkhorst HJ (1981) Phys Rev A 24:1668

    Article  CAS  Google Scholar 

  9. Lindgren I, Mukherjee D (1987) Phys Rep 51:93

    Article  Google Scholar 

  10. Lindgren I (1987) Int J Quantum Chem Symp 12:33

    Google Scholar 

  11. Kowalski K, Piecuch PJ (2000) Chem Phys 113:8490

    CAS  Google Scholar 

  12. Piecuch P, Kowalski K, Pimienta ISO, McGuire MJ (2002) Int Rev Phys Chem 21:527

    Article  CAS  Google Scholar 

  13. Kowalski K, Piecuch P (2002) J Chem Phys 116:7411

    Article  CAS  Google Scholar 

  14. Stanton JF (1997) Chem Phys Lett 281:130

    Article  CAS  Google Scholar 

  15. Kucharski SA, Bartlett RJ (1998) J Chem Phys 108:5243

    Article  CAS  Google Scholar 

  16. Taube AG, Bartlett RJ (2008) J Chem Phys 128:044110

    Article  Google Scholar 

  17. Taube AG, Bartlett RJ (2008) J Chem Phys 128:044111

    Article  Google Scholar 

  18. Krylov AI (2001) Chem Phys Lett 350:522

    Article  CAS  Google Scholar 

  19. Slipchenko LV, Krylov AI (2002) J Chem Phys 117:4694

    Article  CAS  Google Scholar 

  20. Krylov I (2005) J Chem Phys A 109:10638

    Article  CAS  Google Scholar 

  21. Li X, Paldus JJ (1997) Chem Phys 107:6257

    CAS  Google Scholar 

  22. Li X, Paldus J (2000) J Mol Phys 98:1185

    Article  CAS  Google Scholar 

  23. Li X, Paldus JJ (2000) Chem Phys 113:9966

    CAS  Google Scholar 

  24. Li X, Paldus JJ (2006) Chem Phys 124:174101

    Google Scholar 

  25. Hubač I, Neogrády P (1994) Phys Rev A 50:4558

    Article  Google Scholar 

  26. Mášik J, Hubač I (1997) Collect Czech Chem Commun 62:829

    Article  Google Scholar 

  27. Mášik J, Hubač I, Mach P (1998) J Chem Phys 108:6571

    Article  Google Scholar 

  28. Pittner J (2003) J Chem Phys 118:10876

    Article  CAS  Google Scholar 

  29. Mukhopadhyay D Jr, Mukherjee D (1989) Chem Phys Lett 163:171

    Article  CAS  Google Scholar 

  30. Mukhopadhyay D Jr, Mukherjee D (1991) Chem Phys Lett 177:441

    Article  CAS  Google Scholar 

  31. Meissner L, Kucharski SA, Bartlett RJ (1989) J Chem Phys 91:6187

    Article  CAS  Google Scholar 

  32. Meissner L, Bartlett RJ (1990) J Chem Phys 92:561

    Article  CAS  Google Scholar 

  33. Evangelista FA, Gauss J (2011) J Chem Phys 134:114102

    Article  Google Scholar 

  34. Mahapatra US, Datta B, Bandyopadhyay D, Mukherjee D (1998) Adv Quantum Chem 30:163

    Article  CAS  Google Scholar 

  35. Balková A, Bartlett RJ (1994) J Chem Phys 101:8972

    Article  Google Scholar 

  36. Balková A, Bartlett RJ (1992) Chem Phys Lett 193:364

    Article  Google Scholar 

  37. Stanton JF, Bartlett RJ (1993) J Chem Phys 99:5178

    Article  CAS  Google Scholar 

  38. Shen J, Piecuch P (2013) J Chem Phys 138:194102

    Article  Google Scholar 

  39. Sekino H, Bartlett RJ (1985) J Chem Phys 82:4225

    Article  CAS  Google Scholar 

  40. Pople JA, McIver JW Jr, Ostlund NS (1967) Chem Phys Lett 1:465

    Article  CAS  Google Scholar 

  41. Rienstra-Kiracofe JC, Tschumper GS, Schaefer HF, Nandi S, Ellison GB (2002) Chem Rev 102:231

    Article  CAS  Google Scholar 

  42. Noga J, Bartlett RJ (1982) J Chem Phys 76:1910

    Article  Google Scholar 

  43. Raghavachari K, Trucks GW, Head-Gordon M, Pople JA (1989) Chem Phys Lett 157:479

    Article  CAS  Google Scholar 

  44. Urban M, Noga J, Cole S, Bartlett RJ (1985) J Chem Phys 83:4041

    Article  CAS  Google Scholar 

  45. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72:650

    Article  CAS  Google Scholar 

  46. Dunning TH (1989) J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  47. Helgaker T, Gauss J, Jørgensen P, Olsen J (1997) J Chem Phys 106:6430

    Article  CAS  Google Scholar 

  48. Bak KL, Jørgensen P, Olsen J, Helgaker T, Klooper W (2000) J Chem Phys 112:9229

    Article  CAS  Google Scholar 

  49. ACES II is a product of the Quantum Theory Project, University of Florida, Authors: Stanton JF, Gauss J, Perera A, Yau A, Watts JD, Nooijen M, Oliphant N, Szalay PG, Lauderdale WJ, Gwaltney SR, Beck S, Balková A, Bernholdt DE, Baeck K-K, Rozyczko P, Sekino H, Huber C, Pittner J, Bartlett RJ, Integral packages included are VMOL (Almölf J, Taylor PR), VPROPS (Taylor PR) and ABACUS (Helgaker T, Jensen HJAa, Jørgensen P, Olsen J, Taylor PR)

  50. Lotrich V, Flocke N, Ponton M, Yau A, Perera A, Deumens D, Bartlett RJ (2008) J Chem Phys 128:194104

    Article  CAS  Google Scholar 

  51. Bauschlicher CW, Shavitt I (1978) J Am Chem Soc 100:739

    Article  CAS  Google Scholar 

  52. Shavitt I (1985) Tetrahedron 41:1531

    Article  CAS  Google Scholar 

  53. Schaefer HF (1986) Science 231:1100

    Article  CAS  Google Scholar 

  54. Balkova A, Bartlett RJ (1995) J Chem Phys 102:7116

    Article  CAS  Google Scholar 

  55. Demel O, Pittner J (2008) J Chem Phys 128:104108

    Article  Google Scholar 

  56. Davidson ER, Feller D, Phillips P (1980) Chem Phys Lett 76:416

    Article  CAS  Google Scholar 

  57. McKellar ARW, Bunker PR, Sears TJ, Evenson KM, Saykally RJ, Langhoff SR (1983) J Chem Phys 79:5251

    Article  CAS  Google Scholar 

  58. Li X, Paldus J (2008) J Chem Phys 129:174101

    Article  Google Scholar 

  59. Slipchenko LV, Krylov AI (2005) J Chem Phys 123:084107

    Article  Google Scholar 

  60. Hirata S, Yanai T, De Jong WA, Nakajima T, Hirao K (2004) J Chem Phys 120:3297

    Article  CAS  Google Scholar 

  61. Sherill CD, Leininger ML, Van Huis TJ, Schaefer HF (1998) J Chem Phys 108:1040

    Article  Google Scholar 

  62. Jensen P, Bunker PR (1988) J Chem Phys 89:1327

    Article  CAS  Google Scholar 

  63. Bunker PR, Jensen P, Kraemer WP, Beardsworth R (1986) J Chem Phys 85:3724

    Article  CAS  Google Scholar 

  64. Handy NC, Yamaguchi Y, Schaefer HF (1986) J Chem Phys 84:4481

    Article  CAS  Google Scholar 

  65. Watts JD, Gauss J, Bartlett RJ (1993) J Chem Phys 98:8718

    Article  CAS  Google Scholar 

  66. Shen J, Piecuch P (2012) J Chem Theory Comp 8:4968

    Article  CAS  Google Scholar 

  67. Cramer CJ, Smith BA (1996) J Phys Chem 100:9664

    Article  CAS  Google Scholar 

  68. Wenthold PG, Hu J, Squires RR, Lineberger WC (1996) J Am Chem Soc 118:475

    Article  CAS  Google Scholar 

  69. Slipchenko LV, Krylov AI (2003) J Chem Phys 118:6874

    Article  CAS  Google Scholar 

  70. Demel O, Shamasundar KR, Kong L, Nooijen M (2008) J Phys Chem A 112:11895

    Article  CAS  Google Scholar 

  71. Brabec J, Pittner J (2006) J Phys Chem A 110:11765

    Article  CAS  Google Scholar 

  72. Crawford TD, Kraka E, Stanton JF, Cremer D (2011) J Chem Phys 114:10638

    Article  Google Scholar 

  73. Wang EB, Parish CA, Lischka H (2008) J Chem Phys 129:044306

    Article  Google Scholar 

  74. Marquardt R, Balster A, Sander W, Kraka E, Cremer D, Radziszewski J (1998) Angew Chem Int Ed 37:955

    Article  CAS  Google Scholar 

  75. Leopold DG, Miller A, Lineberger WC (1986) J Am Chem Soc 86:1379

    Article  Google Scholar 

  76. Wenthold PG, Squires RR, Lineberger WC (1998) J Am Chem Soc 120:5279

    Article  CAS  Google Scholar 

  77. Private communication with Prof. Westly Allen

  78. Stanton JF (1994) J Chem Phys 101:371

    Article  CAS  Google Scholar 

  79. Evangelista FA, Allen WD, Schaefer HF III (2007) J Chem Phys 127:024102

    Article  Google Scholar 

  80. Guo J-C, Hou G-L, Li SD, Wang X-B (2012) J Phys Chem Lett 3:304

    Article  CAS  Google Scholar 

  81. Bao X, Zhou X, Lovitt CF, Venkatraman A, Horavt DA, Gleiter R, Hofmann R, Borden WT (2012) J Am Chem Soc 134:10259

    Article  CAS  Google Scholar 

  82. Zhou X, Hrovat DA, Bordon WT (2010) J Phys Chem A 114:1304

    Article  CAS  Google Scholar 

Download references

Acknowledgments

This work was supported by the United States Army Research Office, under Grant No. 54344CH. We are pleased to contribute this paper to this Special Issue in honor of Isaiah Shavitt, who one of us (RJB) had the pleasure of knowing and collaborating with from 1976. Shavitt was a gentleman and a scholar. Our book on Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory, was realized though Shi Shavitt’s attention to detail, clarity and persistence. “To the greater craftsman.”

Author information

Authors and Affiliations

  1. Quantum Theory Project, University of Florida, Gainesville, FL, 32655, USA

    Ajith Perera, Robert W. Molt Jr., Victor F. Lotrich & Rodney J. Bartlett

Authors
  1. Ajith Perera
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Robert W. Molt Jr.
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Victor F. Lotrich
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Rodney J. Bartlett
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Ajith Perera.

Additional information

Dedicated to the memory of Professor Isaiah Shavitt and published as part of the special collection of articles celebrating his many contributions.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Perera, A., Molt, R.W., Lotrich, V.F. et al. Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods. Theor Chem Acc 133, 1514 (2014). https://doi.org/10.1007/s00214-014-1514-5

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00214-014-1514-5

Keywords

Search

Navigation