Field Detail

• MIN_COEF

  protected static final float MIN_COEF

  See Also:

  Constant Field Values

• 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,
                                             java.lang.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