manual   quickstart   instguide   update   basis

Next: B..4.2 Explicitly correlated calculations Up: B..4 New features of Previous: B..4 New features of   Contents   Index   PDF

B..4.1 Basis set updates

Correlation consistent basis sets for Li, Be, Na, and Mg have been updated to their official versions as reported in Prascher et al., Theor. Chem. Acc. (2010). These now also include core-valence, diffuse augmented, and Douglas-Kroll relativistically contracted versions. The previous sets are still available but have been renamed vdz-old, vtz-old, etc. 2018-04-20