Molecular orbitals.

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

$$A_i(\vec{R}_P)=\sum_{\nu}c_{i\nu}\phi_{\nu}(\vec{R}_P)$$ (10.3)

is achieved e.g. by

$pointval mo 10-12,15

This yields amplitudes for MOs 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 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$_{2g}$.

If one has generated natural molecular orbitals (NAOs, see above) they can be visualized with the following command in the control file:

$pointval nao 7-9,12

where the numbers of the NAOs are in the output of the population analysis.

Furthermore if one has generated localized molecular orbitals (LMOs, see above) they can also be visualized.

$pointval lmo 3-6,8

as an example, leads to calculation of amplitudes for LMOs 3-6 and 8. The coefficients are read from file lmos (UHF: lalp and lbet), the numbering is due to the output from the localizaton section. For an UHF case this means: If you included in the localization procedure e.g. 5 $\alpha$-type orbitals and 3 $\beta$-type orbitals, then, if you are interested in plotting the $\beta$-type LMOs only, you have to type

$pointval lmo 6-8