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Next: 11.8 Primitive set definition Up: 11 BASIS INPUT Previous: 11.6 Basis blocks   Contents   Index   PDF


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

SET,name,[CONTEXT=context]

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

basis={
default=avtz    !default orbital basis set
set,df,context=mp2fit
default,avtz    !use avtz/mp2fit
set,jk,context=jkfit
default,avtz    !use avtz/jkfit
}

is equivalent to

basis={
default=avtz          !default orbital basis set
set,df
default,avtz/mp2fit   !use avtz/mp2fit
set,jk
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.



Next: 11.8 Primitive set definition Up: 11 BASIS INPUT Previous: 11.6 Basis blocks   Contents   Index   PDF

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molpro@molpro.net 2017-12-14