Density-fitted Hartree-Fock

The density-fitted Hartree-Fock (DF-HF) method is a method for computing the Hartree-Fock energy using density fitting. The DF-HF method is implemented in ElemCo.jl using the @dfhf macro. Here's an example of how you can use this macro:

using ElemCo

# Define the molecule
geometry="bohr
     O      0.000000000    0.000000000   -0.130186067
     H1     0.000000000    1.489124508    1.033245507
     H2     0.000000000   -1.489124508    1.033245507"

basis = Dict("ao"=>"cc-pVDZ",
             "jkfit"=>"cc-pvtz-jkfit",
             "mpfit"=>"cc-pvdz-mpfit")

# Compute DF-HF
@dfhf

This code defines a water molecule, computes DF-HF using the cc-pVDZ basis set, and calculates the DF-HF energy.

Exported functions and types

ElemCo.DFHF.dfhf — Method
dfhf(EC::ECInfo)

Perform closed-shell DF-HF calculation. Returns the energy as the HF key in OutDict.

ElemCo.DFHF.dfuhf — Method
dfuhf(EC::ECInfo)

Perform DF-UHF calculation. Returns the energy as the UHF and HF keys in OutDict.

Internal functions