Møller-Plesset

MP2

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

Name	Description
`correlation`	Computed RMP2 correlation energy
`energy`	Total wave function energy (Reference energy + Correlation energy)

Relevant options

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

Option	What it does	Type	choices [default]
`mp2_alg`	Picks MP2 algorithm	`Int`	[1]
`basis`	What basis set to use	`String`	["sto-3g"]
`df`	Whether to use density fitting	`Bool`	`true` [`false`]
`rifit`	What aux. basis set to use for RI	`String`	["auto"]
`drop_occ`	Number of occupied electrons to be dropped	`Int`	[0]
`drop_vir`	Number of virtual electrons to be dropped	`Int`	[0]