PAMoC User's Manual

prtdma | printdma



[-](prtdma|printdma)   ijklmn



The first keyword (prtdma|printdma) controls printing of the nuclear centred distributed multipole analysis (DMA) through the six-digit number ijklmn. Values of each digit and their meaning are described in the following table.

digitvalue meaning
i 1 | 2 | 3 | … print nuclear centred Distributed Multipole Analysis (DMA) obtained using the i-th partitioning scheme
 0 print DMA for all the available partitioning schemes
j1 print unabridged cartesian moments
 0 don't print unabridged cartesian moments
k1 print traceless cartesian moments
 0 don't print traceless cartesian moments
l1 print spherical harmonic moments
 0 don't print spherical harmonic moments
m1 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
n1 print DMA calculated with all the available partitioning schemes, reporting the results as columns of a single table
 0 print each available DMA in a separated table

The second keyword (export_dma) saves the available DMA's on a disk file named pamoc.dma located in the current working directory, so that they can be reused by PAMoC in a subsequent run as external DMA's (see keyword ext).


The default value for ijklmn is

ijklmn = 1011

It requires that the traceless 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.

Notice that heading digits which have zero value can be neglected (i.e. 1011 can be used instead of 001011).

DMA's are always inclusive of all molecules (if more than one molecule is present).

Related Keywords