manual   quickstart   instguide   update   basis

Next: 12 EFFECTIVE CORE POTENTIALS Up: 11 BASIS INPUT Previous: 11.9 Contracted set definitions   Contents   Index   PDF

11.10 Examples

This shows the use of default basis sets for H$_2$O:

h2o_vqz_fp.com

This is equivalent to the explicit input form

h2o_vqz_fp_explicit.com

This is an example for using multiple basis sets for density fitting and resolution of the identity

h2o_basissets1.com

The following two examples yield identical results:

h2o_basissets2.com

h2o_basissets3.com

In the latter example, the speciations mp2fit and jkfit, respectively, can be omitted since these contexts are defaults for df_basis and df_basis_exch, respectively.


molpro@molpro.net 2017-12-15