switch to choose the exchange-correlational
functional, e.g.
ENRGY :: s-vwn/SVP
The functionals available and their abbreviations are listed in
Menu 4.4.1 and are described in Section 6.2.
MP2
second order Møller-Plesset Pertubation Theory
(see Chapter 8).
RI-DFT and RI-MP2
to use the RI approximation, type
ri- before the description of the level. This is possible
for all non-hybrid and hybrid functionals (see Section 6.2)
and for MP2, e.g.
ENRGY :: ri-s-vwn/SVP
UHF and UKS
the molecule will be calculated in
unrestricted formalism, if the first letter of the level ist an
`u', e.g.
