manual   quickstart   instguide   update   basis

Next: New features of MOLPRO2009.1 Up: New features of MOLPRO2010.1 Previous: IPEA shift for CASPT2   PDF

Karton-Martin extrapolation of HF energies

The two-point formula for extrapolating the HF reference energy, as proposed by A. Karton and J. M. L. Martin, Theor. Chem. Acc. 115, 330 (2006) has been added: $E_{\rm HF,n}=E_{\rm HF,CBS} +A (n+1)\cdot \exp(-9 \sqrt{n})$. Use METHOD_R=KM for this.



molpro@molpro.net 2012-02-05