ALGORITHM

Algorithm to use for the density cumulant and orbital updates in the DCT energy computation. Two-step algorithm is usually more efficient for small systems, but for large systems simultaneous algorithm (default) is recommended. If convergence problems are encountered (especially for highly symmetric systems) QC algorithm can be used.

  • Type: string

  • Possible Values: TWOSTEP, SIMULTANEOUS, QC

  • Default: SIMULTANEOUS