USEDMA

[-]usedma   1|2|3|4|5|6|7|8

The keyword allows to specify which DMA has to be used in the calculation of molecular properties (moments and interaction energies).

The following option values are available:

1. Mulliken
2. Stone
3. Becke
4. LSQ (i.e. Stewart's DMA)
5. QTAIM
6. Hirshfeld's stockholder DMA of the Electron Density
7. Hirshfeld's stockholder DMA of the Deformation Density
8. External DMA

Use of an alternate DMA (instead of that specified by the IDF) in the calculation of molecular properties (moments and interaction energies).

PAMoC can store up to 8 different DMA's, as specified above. The default DMA is determined by the IDF. Then, if the IDF is either a VALRAY binary data file or a set of XD ascii files, a Stewart's DMA based on the least-squares multipole analysis of the electron density will be the default choice. On the other hand, if the IDF is an AIMPAC-type ascii file, both Mulliken and Stone DMA's will be available, the latter being the default. Other DMA's can be provided through additional input from specified disk files.

• idf   specifies the pathname of the Interface Data File (aliases are bdf and wfn).
• arc   specifies the pathname of the disk file that contains the archive of QTAIM integrated properties.
• sur   specifies the pathname of the disk file that contains QTAIM surfaces.
• ext   specifies the pathname of the disk file that contains an external DMA.
• stk   specifies the pathname of the disk file that contains the archive of integrated atomic properties according to Hirshfeld's stockholder partitioning scheme.
• bck   specifies the pathname of the disk file that contains the archive of integrated atomic properties according to Becke's partitioning scheme.
• stw   specifies the pathname of the disk file that contains the archive of integrated atomic properties according to Stewart's pseudoatomic partitioning scheme.

Once the interaction energies between molecular pairs in the crystal and the cohesive energy of the crystal have been estimated from a least-squares multipole analysis of the experimental electron density, it may be useful to compare these results with the ones that can be obtained from different partitioning schemes of the same electron density or from theoretical wavefunctions.
This can be achieved through the following command lines:

pamoc.exe -bdf valray.bdf -ext external.dma -usedma 8 -ecryst < /dev/null >& output-file &

pamoc.exe -bdf valray.bdf -arc qtaim-archive-file -sur qtaim-surface-file -usedma 5 -ecryst < /dev/null >& output-file &

The following example refers to the estimation of intermolecular interaction and crystal cohesive energies from the wavefunction file of an isolated molecule. In this case PAMoC needs additional information about building the crystal (keyword cry). Appropriate command lines will be:

pamoc.exe -wfn aimpac.wfn -cry crystal.cry [-usedma 2] -ecryst < /dev/null >& output-file &

pamoc.exe -wfn aimpac.wfn -cry crystal.cry -usedma 1 -ecryst < /dev/null >& output-file &

pamoc.exe -wfn aimpac.wfn -cry crystal.cry -arc qtaim-archive-file -sur qtaim-surface-file -usedma 5 -ecryst < /dev/null >& output-file &

pamoc.exe -wfn aimpac.wfn -cry crystal.cry -ext external.dma -usedma 8 --ecryst < /dev/null >& output-file &