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13.2 Relativistic pseudopotentials

An implicit treatment of scalar-relativistic effects is possible with pseudopotentials (ECPs). In that case, one has to specify ECP parameters and basis sets within basis blocks:

basis={...
ecp,
atom,ecpname
spd..,atom,basisname
...}

Often, it is even sufficient to specify a ECP basis-set keyword like

basis=vtz-PP

and this will automatically select the given basis set and the associated pseudopotential. In this case the input for the copper atom calculation could be

***,Cu ground state

! ECP

geometry={cu}   !geometry
basis=vtz-pp    !special pseudo potential basis set; this also selects the ECP
hf              !HF
e_rhf=energy    !Total energy. This does not include contributions from the core
                !orbitals that are included in the ECP.

For a list of available ECPs, ECP basis sets, and corresponding keywords, see
http://www.tc.uni-koeln.de/PP/index.en.html



molpro@molpro.net 2017-12-17