CFOUR_TREAT_PERT


Specifies whether in a correlated NMR chemical shift calculations all perturbations are treated at once or sequentially. Available option are SIMULTANEOUS (=0) and SEQUENTIAL (=1). The latter is at least preferred for large-scale calculations, as it has less demands on the available disk space.

  • Type: string
  • Possible Values: SIMULTANEOUS, SEQUENTIAL
  • Default: SIMULTANEOUS