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$_\infty$) 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-R12 energy:
  W. Klopper and W. Kutzelnigg, Chem. Phys. Lett. 134 (1987) 17-22. W. Klopper, Chem. Phys. Lett. 186 (1991) 583-585. W. Klopper and C. C. M. Samson, J. Chem. Phys. 116 (2002) 6397-6410. F. R. Manby, J. Chem. Phys. 119 (2003) 4607-4613.

Implementation:

 

• please, include always are reference to the publication reporting the implemenation 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 triplett 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 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$_\infty$) include:
  C. Hättig, Adv. Quant. Chem. 50 (2005) 37.
• for calculations with RI-MP2-R12 include:
  C. Villani and W. Klopper, J. Phys. B. 38 (2005) 2555-2567.
• 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.

Appropiate 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.