For the above mentioned programs setting of keyword
yields calculation of densities
|ρ() = Dνμφν()φμ()||(14.3)|
on an orthogonal grid (RP ), the size of which is automatically adjusted to the size of the molecule and the resolution is adjusted to yield acceptable gOpenMol plots (for specification of non-default grid types (planes, lines) and non-default output formats see Section 18.2.18).
Names of output files are:
.pltfiles may directly be visualized by gOpenMol; the file
coord.xyz, which is also necessary for gOpenMol, is generated by the above programs, if
$pointvalis set in the control-file.
Two-component wave functions (only module ridft and only if
$soghf is set):
Total density is on file
td.plt like for
one-component wave functions; this is also true for all other quantities depending only
on the density matrix (electrostatic potential etc.).
sd.plt contains the absolute
value of the spin vector density, which is the absolute value of the following vector:
|si(r) = i i = x, y, z|
leads to a file containing the spin vector density vectors, which can be used by gOpenMol. It is advisable to choose ca. one Bohr as the distance between two gridpoints.