Calculate Dipole Moment First Derivatives in Internal Coordinates (for Intensities)

The dipole moments are in the file11.dat for CI calculations (next to energy above the geometry), or file28.dat for CC calculations. The program, muder, takes the dipole moments and geometries from file11 and/or file28, calculates the dipole moment derivatives, and writes them to file18. It also alters file12 to file12a.dat for use by intdif.

Modify input.dat.

muder: (
wfn = (CI || CCSD || CCSD_T )
dip_par = (
            (ni (px py pz))
)

Where ni is an internal coordinate for which only a positive displacement is given, and px, py and pz specify the parity (+1 or -1) of the x, y and z components of the dipole moment under the symmetry operation which generates the -ni displacement from the +ni displacement, The number of vectors in the DIP_ PAR array should be equal to the number of internal coordinates for which only positive displacements are needed. DIP_PAR defaults to the zero vector.

Type muder.