How to quote

If results obtained with the ricc2 program are used in publications, the following citations should be included if you have used the methods, program parts, auxiliary basis sets, or results reported in therein:

Methods:

 

• for the approximate coupled-cluster singles-and-doubles model CC2:
  O. Christiansen, H. Koch, P. Jørgensen, Chem. Phys. Lett., 243 (1995) 409-418.
• for CI singles with a perturb. correct. for connected double excitations, CIS(D):
  M. Head-Gordon, R. J. Rico, M. Oumi and T. J. Lee, Chem. Phys. Lett., 219 (1994) 21.
  and for the iterative CIS(D_∞) variant:
  M. Head-Gordon, M. Oumi and D. Maurice, Mol. Phys. 96 (1999) 593.
• for the algebraic diagrammatic construction through second order ADC(2):
  J. Schirmer, Phys. Rev. A. 26 (1981) 2395. A. B. Trofimov and J. Schirmer, J. Phys. B. 28 (1995) 2299.
• for the RI-MP2-F12 energy:
  W. Klopper and C. C. M. Samson, J. Chem. Phys. 116 (2002) 6397-6410.
  D. P. Tew and W. Klopper, J. Chem. Phys. 123 (2005) 074101.
• for the SCS and SOS variants of CC2:
  A. Hellweg, S. Grün, C. Hättig, Phys. Chem. Chem. Phys. 10 (2008) 4119-4127.

Implementation:

 

• please, include always a reference to the publication reporting the implementation of the core part of the ricc2 program:
  C. Hättig and F. Weigend, J. Chem. Phys. 113 (2000) 5154.
• for transition moments and excited state first order properties:
  C. Hättig and A. Köhn, J. Chem. Phys. 117 (2002) 6939.
• for triplet excited states include:
  C. Hättig and K. Hald, Phys. Chem. Chem. Phys. 4 (2002) 2111. C. Hättig, A. Köhn and K. Hald, J. Chem. Phys. 116 (2002) 5401.
• for ground geometry optimizations include:
  C. Hättig, J. Chem. Phys. 118 (2003) 7751.
• for geometry optimizations for excited states include:
  A. Köhn and C. Hättig, J. Chem. Phys. 119 (2003) 5021.
• for calculations with RI-ADC(2), RI-CIS(D), RI-CIS(D_∞) include:
  C. Hättig, Adv. Quant. Chem. 50 (2005) 37.
• if the parallel version of ricc2 is used include a reference to:
  C. Hättig, A. Hellweg, A. Köhn, Phys. Chem. Chem. Phys. 8 (2006) 1159.
• for transition moments between excited states:
  M. Pabst and A. Köhn, J. Chem. Phys. 129 (2008) 214101.

Appropriate basis sets:

 

• the appropriate reference for the auxiliary SVP, TZVP and TZVPP basis sets (for calculations with RI-MP2, RI-CC2 and related methods) is:
  F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 294 (1998) 143.
• for the auxiliary cc-pVXZ (cc-pV(X+d)Z), aug-cc-pVXZ (aug-cc-pV(X+d)Z) basis sets with X = D, T, or Q cite:
  F. Weigend, A. Köhn, C. Hättig, J. Chem. Phys. 116 (2001) 3175.
• for the auxiliary cc-pV5Z (cc-pV(5+d)Z), aug-cc-pV5Z (aug-cc-pV(5+d)Z), cc-pwCVXZ with X = D, T, Q, 5 and QZVPP basis sets the reference is:
  C. Hättig, Phys. Chem. Chem. Phys. 7 (2005) 59-66.
  This reference should also be included if you employ the analytic basis set gradients implemented in the ricc2 program for the optimization of your own auxiliary basis set(s).
• for the auxiliary def2-basis sets from Rb to Rn the reference is:
  A. Hellweg, C. Hättig, S. Höfener, and W. Klopper, Theor. Chem. Acc. 117 (2007) 587-597.
  

(For more details on the references for the basis sets included in the basis set libraries of the TURBOMOLE distribution see Sec. 1.3 and the library files.)