next up previous contents index
Next: CCSD, CCSD(F12*) and CCSD(T) Up: Polarizable embedding calculations Previous: Computational details: SCF calculations   Contents   Index

Computational details: PERI-CC2 calculations

Prepare a normal RI-CC2 calculation. Note that you have to start from a previous PE-SCF run. The information for the polarizable embedding is the same as for the SCF case and contained in the data group $point_charges pe.

There are some additional options to control the PERI-CC2 calculations. As noted in the theory section, one has to solve a coupled set of equations for the ground state. This is done iteratively until convergence is achieved which is controlled with an outer loop as well as some micro iterations for the multiplier and amplitude solver. Normally, the default options should be fine but they can be changed by modifying the control file:

Options in $ricc2 block in file control:

  $ricc2
     pe_maxiter   <int>
     pe_maxt0iter <int>
     pe_maxl0iter <int>

pe_maxiter
: maximum of macro iterations (default: 50)
pe_maxt0iter
: maximum of micro iterations in T0-solver (default: 4)
pe_maxl0iter
: maximum of micro iterations in L0-solver (default: 4)

There are several limitations for the use of PERI-CC2:


next up previous contents index
Next: CCSD, CCSD(F12*) and CCSD(T) Up: Polarizable embedding calculations Previous: Computational details: SCF calculations   Contents   Index
TURBOMOLE M