prtdma | printdmaexport_dma
Synopsis
[-](prtdma|printdma) ijklmn [-]export_dma
Description
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.
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).
Remarks
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
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