The keyword controls printing of nuclear centred distributed multipole analyses (DMAs) through the six-digit number ijklmn. Values of each digit and their meaning are described in the following table.
| digit | value | meaning |
|---|---|---|
| i | 1-9 | print nuclear centred Distributed Multipole Analysis (DMA) obtained using the i-th partitioning scheme (see below): |
| 0 | print DMA for all the available partitioning schemes (see below). | |
| j | 1 | print unabridged cartesian moments |
| 0 | don't print unabridged cartesian moments | |
| k | 1 | print traceless cartesian moments |
| 0 | don't print traceless cartesian moments | |
| ℓ | 1 | print spherical harmonic moments |
| 0 | don't print spherical harmonic moments | |
| m | 1 | express atomic moments in standard units (electrons, debye, buckingham or debye⋅Å, debye⋅Å2, and debye⋅Å3 |
| 2 | express atomic moments in atomic units | |
| 0 | express atomic moments in both standard and atomic units | |
| n | 1 | print DMA calculated with all the available partitioning schemes (see below), reporting the results as columns of a single table. |
| 0 | print each available DMA in a separated table. |
The default option value is
It requires that the unabridged cartesian moments of each nuclear center are reported together (in columns) for each available DMA. These moments are expressed in standard units, they are referred to the axis system of the IDF and are centered in the nuclear position. In case unabridged cartesian moments were unavailable, traceless cartesian moments would be printed.
Notice that heading digits which have zero value can be neglected (i.e. 10011 can be used instead of 010011).
DMAs are always inclusive of all molecules (if more than one molecule is present).
PAMoCVALRAY binary data file, see also
idf).