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Electron densities

For the above mentioned programs setting of keyword

$pointval dens

or simply

$pointval

yields calculation of densities

ρ($\displaystyle \vec{{R}}_{P}^{}$) = $\displaystyle \sum_{{\nu\mu}}^{}$Dνμφν($\displaystyle \vec{{R}}_{P}^{}$)φμ($\displaystyle \vec{{R}}_{P}^{}$) (14.3)

dens

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:

td.plt
total density (UHF: α density plus β density )
sd.plt
spin density (α density minus β 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.

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) = $\displaystyle \left(\vphantom{\begin{array}{cc}\Psi_\alpha^*&\Psi_\beta^*\end{array}}\right.$$\displaystyle \begin{array}{cc}\Psi_\alpha^*&\Psi_\beta^*\end{array}$$\displaystyle \left.\vphantom{\begin{array}{cc}\Psi_\alpha^*&\Psi_\beta^*\end{array}}\right)$$\displaystyle \boldsymbol\sigma$i$\displaystyle \left(\vphantom{\begin{array}{c}\Psi_\alpha\  \Psi_\beta\end{array}}\right.$$\displaystyle \begin{array}{c}\Psi_\alpha\  \Psi_\beta\end{array}$$\displaystyle \left.\vphantom{\begin{array}{c}\Psi_\alpha\  \Psi_\beta\end{array}}\right)$     i = x, y, z    

$pointval fmt=txt

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.


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Next: Electrostatic potentials Up: Visualization of Densities, MOs, Previous: Calculation of data on   Contents   Index
TURBOMOLE M