Møller-Plesset

MP2

Fermi.MollerPlesset.RMP2Type
Fermi.MollerPlesset.RMP2

Wave function object for Second Order Restricted Moller-Plesset methods.

High Level Interface

Run a RMP2 computation and return the RMP2 object:

julia> @energy rmp2

Equivalent to

julia> Fermi.MollerPlesset.RMP2()

This function calls a constructor that runs a MP2 computation based on the options found in Fermi.Options.

Fields

NameDescription
correlationComputed RMP2 correlation energy
energyTotal wave function energy (Reference energy + Correlation energy)

Relevant options

These options can be set with @set <option> <value>

OptionWhat it doesTypechoices [default]
mp2_algPicks MP2 algorithmInt[1]
basisWhat basis set to useString["sto-3g"]
dfWhether to use density fittingBooltrue [false]
rifitWhat aux. basis set to use for RIString["auto"]
drop_occNumber of occupied electrons to be droppedInt[0]
drop_virNumber of virtual electrons to be droppedInt[0]
source