11.7 Auxiliary basis sets for density fitting or resolution of the identity

As described in the previous section, several basis sets can be defined in a basis block. The definition of each basis starts with a line


where name is an arbitary name that can be used later to choose the basis set using options like df_basis=name, ri_basis=name etc. CONTEXT can optionally be specified to select the basis types JFIT, JKFIT, MP2FIT, CCSDFIT, or OPTRI. This affects the choice of default basis sets. For example

default=avtz    !default orbital basis set
default,avtz    !use avtz/mp2fit
default,avtz    !use avtz/jkfit

is equivalent to

default=avtz          !default orbital basis set
default,avtz/mp2fit   !use avtz/mp2fit
default,avtz/jkfit    !use vtz/jkfit

If the setname begins with JFIT, JKFIT, MP2FIT, CCSDFIT, or OPTRI, these strings define the default context.

Specific basis sets for individual atoms or explicit input of exponents and contraction coefficients can be given exactly in the same way as for orbital basis sets.

molpro@molpro.net 2019-09-18