The keyword controls printing of molecular electric moments through the six-digit number ijklmn, where each digit has a specific meaning as described in the following table.
| digit | value | meaning |
|---|---|---|
| i | 1-9 | print molecular moments calculated using the i-th partitioning scheme (see below). |
| 0 | print molecular moments calculated using all the available partitioning schemes (see below). | |
| j | 1 | print unabridged cartesian molecular moments |
| 2 | print traceless cartesian molecular moments | |
| 3 | print molecular moments in the form of spherical harmonic tensors | |
| 0 | print molecular moments in all the available forms (unabridged and traceless cartesian tensors, spherical harmonic tensors) | |
| k | 1 | print molecular moments referred to the IDF origin (usually x = 0, y = 0, z = 0) |
| 2 | print molecular moments referred to the center of mass | |
| 3 | print molecular moments referred to the
center of nuclear charges (standard orientation[1Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506-512.]) | |
| 0 | print molecular moments referred to all the origins (IDF origin, center of mass, center of nuclear charges | |
| ℓ | 1 | print molecular moments referred to the IDF axes |
| 2 | print molecular moments referred to the principal axes of inertia | |
| 3 | print molecular moments in the standard
orientation[1Gill, P. M. W.;
Johnson, B. G.; Pople, J. A. Chem. Phys. Lett. 1993, 209, 506-512.] | |
| 4 | print molecular moments referred to the principal axes of the quadrupole tensor | |
| 5 | print molecular moments in the reference system where the electric dipole vector is aligned along x-axis | |
| 0 | print molecular moments in all the orientations (l = 1, 2, 3, 4, 5) | |
| m | 1 | express molecular moments in standard units (electrons, debye, buckingham or debye⋅Å, debye⋅Å2, and debye⋅Å3 |
| 2 | express molecular moments in atomic units | |
| 0 | express molecular moments in both standard and atomic units | |
| n | 1 | print molecular moments calculated with all the available partitioning schemes (see below), reporting the results as columns of a single table |
| 2 | print molecular moments in the form of unabridged and traceless cartesian tensors and spherical harmonic tensors, reporting the results as columns of a single table | |
| 3 | print molecular moments of all molecules in the same table, using a column for each molecule |
The default option value is
It requires that the electric moments of all molecules are reported together in a single table. These moments are expressed in standard units, they are referred to the principal axes of inertia and centered in the center of mass. The table is repeated for the three types of tensor representations (i.e. unabridged cartesian tensors, traceless cartesian tensors, and spherical harmonic tensors) and for all the available partitioning schemes.
In the common case where there is only one molecule, the defualt value turns out to be ijklmn = 2211. In this case a single table (for each type of tensor representation) is printed out, comparing the molecular electric moments calculated with different partitioning schemes.
Notice that heading digits which have zero value can be neglected (i.e. 2213 can be used instead of 002213).
PAMoCVALRAY binary data file, see also
idf).