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Canonical molecular orbitals.

Visualization of molecular orbitals, i.e. generation of .plt-files containing amplitudes of MOs $ i$

$\displaystyle A_i(\vec{R}_P)=\sum_{\nu}c_{i\nu}\phi_{\nu}(\vec{R}_P)$ (12.3)

or in the two-component case

$\displaystyle A_i^{\Gamma}(\vec{R}_P)=\sum_{\nu}c_{i\nu}^{\Gamma}\phi_{\nu}(\vec{R}_P)$ (12.4)

with $ \Gamma$ as a part of the coefficient matrix (Re($ \alpha$), Im($ \alpha$), Re($ \beta$), Im($ \beta$)), is achieved e.g. by

$pointval mo 10-12,15

This yields amplitudes for MOs/spinors 10-12 and 15 on the default grid. The numbering of MOs refers to that you get from the first column of the output of the tool Eiger, the one for spinors refers to the file EIGS. The filenames contain the type of the irreducible representation (irrep) of the MO, the current number within this irrep and in case of UHF calculations also the spin, e.g. 2a1g_a.plt contains amplitudes for the second alpha-spin MO of a$ _{1g}$ type. For more-dimensional irreps columns are written to separate files, e.g. 1t2g1_a.plt, 1t2g2_a.plt and 1t2g3_a.plt contain the amplitutes of the three columns of the first irrep (alpha spin) of type t$ _{2g}$.

Two-component wavefunctions (only module ridft and only if $soghf is set): By default only the density of the chosen spinors is written in files named e.g. 10a_d.plt. Visualization of the amplitudes of the different spinor parts is achieved e.g. by

$pointval mo 10-12,15 minco $ real$,

where $ real$ is a plotting threshold that may take values between zero and one. The corresponding part $ \Gamma$ of the spinor (Re($ \alpha$, Im($ \alpha$, Re($ \beta$, Im($ \beta$)) will be written to file, if $ N^\Gamma$ (see below) is larger than that threshold.

$\displaystyle N^\Gamma$ $\displaystyle =$ tr$\displaystyle (\mathbf{D}^\Gamma\mathbf{S})$  
$\displaystyle D_{\mu\nu}^\Gamma$ $\displaystyle =$ $\displaystyle \sum_ic_{i\nu}^{\Gamma *} c_{i\mu}^\Gamma$  

The filenames consist of the number of the spinor according to file EIGS and an additional number for the respective part $ \Gamma$ of the spinor (1 for Re($ \alpha$), 2 for Im($ \alpha$), 3 and 4 for the corresponding $ \beta$-parts) e.g. 10a_4.plt for the Im($ \beta$) of spinor 10.


next up previous contents index
Next: Localised molecular orbitals Up: Visualization of Densities, MOs, Previous: Electric fields   Contents   Index
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