CFOUR_CC_EXTRAPOLATION

Specifies the type of convergence acceleration used to solve the CC equations. RLE (=0) uses the RLE methods of Purvis and Bartlett, DIIS (=1) uses the DIIS approach by Pulay, NOJACOBI (=2) uses RLE with continuous extrapolation, OFF (=3) uses no convergence acceleration. In general, DIIS provides the best results and is recommended, while OFF often results in poor convergence and thus cannot be recommended.

  • Type: string

  • Possible Values: RLE, DIIS, NOJACOBI, OFF

  • Default: DIIS