Exporting DMAs in `PAMoC` format

Synopsis

[-]export_dma

Description

The keyword exports all available (see below) nuclear centred distributed multipole analyses (DMAs) on disk file using PAMoC format. The file is named pamoc.dma and is located in the current working directory. EEM charges are not included.

DMAs available in `PAMoC`

1 Mulliken multipole analysis.
The overlap densities of a bicentric term are equally partitioned between the two sites involved. It is evaluated for all wavefunctions. 2 Stone multipole analysis.
The overlap densities of a bicentric term are allocated to the nearest site. It is evaluated for all wavefunctions. 3 Becke partitioning scheme.
See also keyword bck. 4 Stewart pseudoatom partitioning scheme.
Evaluated from least-squares multipole analysis of X-ray diffraction data. 5 Quantum topological atom partitioning scheme.
See also keywords arc and sur. 6 Hirshfeld's stockholder partitioning scheme.
See also keyword stk. 7 Not used. 8 External DMA.
See also keyword ext. 9 Charges from the Electronegativity Equalization Method.
It is always evaluated. See also keyword eem.

Related Keywords

idf | bdf | wfn

specifies the pathname of the Interface Data File (IDF) on disk. The default DMA is defined in this way.

specifies the pathname of the disk file that contains the archive of QTAIM integrated properties. These include DMA number 5. It is often combined with keyword sur.

specifies the pathname of the disk file that contains the surfaces of the QTAIM atomic basins. It is usually combined with keyword arc.

specifies the pathname of the disk file that contains the archive of integrated atomic properties within Becke's partitioning scheme. These include DMA number 3.

specifies the pathname of the disk file that contains the archive of integrated atomic properties within Hirshfeld's stockholder partitioning scheme. These include DMA number 6.

specifies the pathname of the disk file that contains the archive of integrated atomic properties within Stewart's pseudoatom partitioning scheme. These include DMA number 4. Stewart DMA is usually retrieved from the appropriate Interface Data File (e.g. VALRAY binary data file, see also idf).

specifies the pathname of the disk file that contains an external DMA (n = 9).

requires the determination of atomic charges by the Electronegativity Equalization Method (EEM).

prtdma | printdma

controls printing of the nuclear centred distributed multipole analysis (DMA).

prtmom | printmom

controls printing of molecular electric moments.

specifies which DMA has to be used in the calculation of molecular properties (moments and interaction energies).