How to Quote Usage of TURBOMOLE

Scientific publications require proper citation of methods and procedures employed. The output headers of TURBOMOLE modules include the relevant papers. One may also use the following connections between: method [module] number in the subsequent list (For module RICC2 see also Section 7).

Additionally (but not alternatively), the version employed should be indicated, e.g. TURBOMOLE V5.9.

• Programs and methods
  • general program structure and features: I
  • HF-SCF [DSCF]: II
  • DFT (quadrature) [DSCF, RIDFT, ESCF, AOFORCE]: IV, d (m grids)
  • RI-DFT [RIDFT, AOFORCE, ESCF]: c, d, XXIII (marij), VII (ESCF), XXIV (AOFORCE)
  • MP2 [MPGRAD]: III
  • RI-MP2 [RIMP2]: VIII, f
  • stability analysis [ESCF]: V
  • electronic excitations by CIS, RPA, TD-DFT [ESCF]: VI, VII, XVIII, XXVII
  • excited state structures and properties with CIS, RPA, TD-DFT [EGRAD]: XIX, XXVI, XXVII
  • RI-CC2 [RICC2]: XII,XIII (triplet excitations),XIV (properties for triplet states),XV (transition moments and properties of excited states),XXI (ground state geometry optimizations), XXII (excited state geometry optimizations and orbital-relaxed properties), XXVIII (parallelization)
  • analytical second derivatives (force fields) [AOFORCE]: XVI, XVII
  • RI-JK [RIDFT]: XX
  • NMR chemical shifts [MPSHIFT]: IX (MP2)
  • parallel DFT [RIDFT]: X
  • geometry optimization in redundant internal coordinates [RELAX]: XI
  • RI integral evaluation: XXV
• Orbital and auxiliary basis sets
  • basis sets:
    • SV, SV(P), SVP, DZ (a), TZV, TZVP, TZVPP (b), TZVPP(Rb-Hg) (f), QZV, QZVP, QZVPP (i)
    • new balanced basis sets (with smaller ECPs, i.e. the def2 basis sets): j
    • all-electron basis sets for Rb to Xe (SVPall, SVPPall, TZVPall, TZVPPall): g
    • references for the correlation consistent basis sets (cc-pVXZ, etc.) can be found e.g. at
      http://tyr0.chem.wsu.edu/~kipeters/Pages/cc_append.html or http://www.emsl.pnl.gov/forms/basisform.html.
      Note, that most of the correlation consistent basis sets in the basis set library of TURBOMOLE have been downloaded from the latter EMSL web site and therefore users are requested to include in addition to the original scientific reference an appropriate citation (see web site) in any publications resulting from the use of these basis sets.
  • auxiliary basis sets for RI-DFT: c, d, e
  • auxiliary basis sets for RI-MP2: f, k, h (for Dunning basis sets)

Further references of papers not from the TURBOMOLE group are given in the bibliography. The following publications describe details of the methodology implemented in TURBOMOLE: