manual   quickstart   instguide   update   basis

Next: 62.5.4 Density Threshold Truncation Up: 62.5 Examples Previous: 62.5.2 Embedded Multiconfigurational Calculations   Contents   Index   PDF

62.5.3 Atom-Based Truncation

This example performs an RCCSD(T)-in-B3LYP calculation on a water hexamer. The basis set used by the calculation on the active subsystem is truncated using the atom-based method.

embed_trunc.com



molpro@molpro.net 2018-04-20