Class MopacSlaterReader

    • Field Detail

      • atomicNumbers

        protected int[] atomicNumbers
      • sphericalDValues

        private static final int[] sphericalDValues
      • principalQuantumNumber

        private static final int[] principalQuantumNumber
      • npqd

        private static final int[] npqd
    • Constructor Detail

      • MopacSlaterReader

        MopacSlaterReader()
    • Method Detail

      • createSphericalSlaterByType

        protected void createSphericalSlaterByType​(int iAtom,
                                                   int atomicNumber,
                                                   String type,
                                                   float zeta,
                                                   float coef)
        We have the type as a string and need to translate that to exponents for x, y, z, and r. No F here.
        Parameters:
        iAtom -
        atomicNumber -
        type -
        zeta -
        coef -
      • scaleSlater

        protected double scaleSlater​(int ex,
                                     int ey,
                                     int ez,
                                     int er,
                                     double zeta)
        overrides method in SlaterReader to allow for MOPAC's treatment of the radial exponent differently depending upon position in the periodic table -- noble gases and transition metals and for the fact that these are spherical functions (5D, not 6D) ignores any F orbitals.
        Overrides:
        scaleSlater in class SlaterReader
        Parameters:
        ex -
        ey -
        ez -
        er -
        zeta -
        Returns:
        scaling factor
      • getNPQ

        private static final int getNPQ​(int atomicNumber)
      • getNPQs

        private static final int getNPQs​(int atomicNumber)
        for S orbitals, MOPAC adds 1 to n for noble gases other than helium
        Parameters:
        atomicNumber -
        Returns:
        adjusted principal quantum number
      • getNPQp

        private static final int getNPQp​(int atomicNumber)
        for P orbitals, MOPAC adds 1 to n for helium only
        Parameters:
        atomicNumber -
        Returns:
        adjusted principal quantum number
      • getNPQd

        private static final int getNPQd​(int atomicNumber)
        for D orbitals, MOPAC adds 1 to n for noble gases but subtracts 1 from n for transition metals
        Parameters:
        atomicNumber -
        Returns:
        adjusted principal quantum number