Electron densities

For the above mentioned programs setting of keyword

$pointval dens

or simply

$pointval

yields calculation of densities

$$\rho(\vec{R}_P)=\sum_{\nu\mu} D_{\nu\mu}\phi_{\nu}(\vec{R}_P)\phi_{\mu}(\vec{R}_P)$$ (10.1)

dens

on an orthogonal grid ($R_P$), 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 12.2.16).

Names of output files are:

td.plt

total density (UHF: $\alpha$ density plus $\beta$ density )

sd.plt

spin density ($\alpha$ density minus $\beta$ density )

mp2d.plt

MP2 density

mp2sd.plt

MP2 spin density

ed.plt

differential density for excited state

esd.plt

differential spin density for excited state

<myname>.plt

general density passed e.g. by the RICC2 program.

The .plt files may directly be visualized by gOpenMol; the file coord.xyz, which is also necessary for gOpenMol, is generated by the above programs, if $pointval is set in the control-file.