next up previous contents index
Next: Treatment of Solvation Effects Up: Visualization of Densities, MOs, Previous: Natural atomic orbitals   Contents   Index

Non-default grids

are decribed in detail in Sections 14.2.17. Calculation of the above quantities at single points is needed quite often, thus an example is given here.

$pointval geo=point
7 5 3
0 0 7
1 2 3
calculates densities at points (7,5,3), (0,0,7) and (1,2,3). Output is (x,y,z, density), output file suffix is .xyz.

We note in passing that calculation of electrostatic potential at positions of nuclei may be used as an efficient tool to distinguish atoms of similiar atomic numbers thus providing a complement to X-Ray Structure Analysis (details see ref. [119]).


TURBOMOLE