- a card of the form
`ECP`,*atom*, ;

where is the number of core electrons replaced by the pseudopotential , is the number of semi-local terms in the scalar-relativistic part of , while is the corresponding number of terms in the SO part:

the semi-local terms (with angular-momentum projectors ) are supplemented by a local term for . - a number of cards specifying , the first giving the expansion
length in

and the following ones giving the parameters in the form

- a number of cards specifying the scalar-relativistic semi-local terms in the order
For each of these terms a card with the expansion length in

has to be given, and immediately following cards with the corresponding parameters in the form - analogously, a number of cards specifying the coefficients of the radial potentials of the SO part of .

manual quickstart instguide update basis

molpro@molpro.net 2017-12-11