README.md

The project has reached a stable, usable state but is no longer being actively developed.

HF

An implementation of the Hartree-Fock method for atoms and molecules, based on McMurchie-Davidson scheme using Gaussian basis functions. The input basis files read by the code are in the Turbomole format. These files are taken from the website Basis Set Exchange

To compile the following libraries are needed:

• Armadillo
• Libconfig
• HDF5
• Boost

Editing of the code is best done using QtCreator.

Example of config file:

#-------------------------------
# Example of configuration file
# for the HF program
#-------------------------------
chemicalSystem =
{
    name = "H2O";
    atoms =
    (
        {
        basis = "atom_8_basis_STO-3G.tm";
        position = [0.0, 0.0, 0.0];
        }
        ,
        {
        basis = "atom_1_basis_STO-3G.tm";
        position = [1.797, 0.0, 0.0];
        }
        ,
        {
        basis = "atom_1_basis_STO-3G.tm";
        position = [-0.448, -1.740, 0.0];
        }
    )
    
    # Optional (if both are set to zero, there will be equal number of each spin):
    nSpinUpElectrons = 0;
    nSpinDownElectrons = 0;
}

solverSettings =
{
    # 0 = "Restricted HF"
    # 1 = "Unrestricted HF"
    method = 0;

    maxNumOfIteration = 10000;
    dampingFactor     = 0.5;


    DIISprocedureSettings =
    {
        # 0 = "off"
        # 1 = "on"
        useDIISprocedure = 0;

        iterationLimit = 20;
        nTerms         = 3;

    };


};

analysisSettings=
{
    # 0 = "off"
    # 1 = "on"
    
    saveResults = 1;
    outputFilePath = "/"

    saveEnergies = 1;
    dipoleMoment = 1;
    atomicPartialCharge = 1;
    chargeDensity = 0;
    electrostaticPotential = 0;

    densitySettings=
    {
        nGridPoints  = 200;
        minGridPoint = -8.;
        maxGridPoint =  8.;
    };

};