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Prerequisites

MP3, MP4, CCSD and CCSD(T) calculations with the ricc2 module require the same prerequisites as RI-CC2 calculations,
  1. a converged SCF calculation with the one-electron density threshold set to $denconv 1.d-5 or less
  2. an auxiliary basis defined in the data group $cbas
  3. if orbitals should be excluded from the correlation treatment the data group $freeze has to be set
  4. the maximum core memory which the program is allowed to allocate should be defined in the data group $maxcor; the recommended value is 66-75% of the available (physical) core memory.
  5. the data group $ricc2 with a specification of the coupled-cluster model
Calculations with the CCSD(F12*) and CCSD(F12) methods require in addition: Furthermore it is recommeded to select in addition an auxiliary JK basis set for the evaluation of the Fock matrix elements. (The rijk menu of define can be used for this.)


next up previous contents index
Next: How To Perform a Up: CCSD, CCSD(F12*) and CCSD(T) Previous: CCSD, CCSD(F12*) and CCSD(T)   Contents   Index
TURBOMOLE M