Extrapolation methods

Automatic extrapolation of correlated methods to the complete basis set limit, CBS, (for both HF energies and correlation energies). See manual for more details and more options.

Extrapolation of DLPNO-CCSD(T) to CBS via DZ/TZ basis set of the def2 Ahlrichs family (def2-SVP, def2-TZVP):

! DLPNO-CCSD(T) Extrapolate(2/3,def2) def2-QZVPP/C

Extrapolation of DLPNO-CCSD(T) to CBS via TZ/QZ basis set of the def2 Ahlrichs family (def2-TZVPP, def2-QZVPP):

! DLPNO-CCSD(T) Extrapolate(3/4,def2) def2-QZVPP/C

Extrapolation of DLPNO-CCSD(T) to CBS via DZ/TZ basis set of the correlation-consistent basis set family (cc-pVDZ, cc-pVTZ):

! DLPNO-CCSD(T) Extrapolate(2/3,cc) cc-pVQZ/C

Extrapolation of DLPNO-CCSD(T) to CBS via TZ/QZ basis set of the correlation-consistent basis set family (cc-pVTZ, cc-pVQZ):

! DLPNO-CCSD(T) Extrapolate(3/4,cc) cc-pVQZ/C