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Aug 10, 2023
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Dev/doc_correction #26

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ba22823
minor doc corrections
vcanogil Aug 10, 2023
e193bac
minor doc corrections, again
vcanogil Aug 10, 2023
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8 changes: 5 additions & 3 deletions docs/src/calculation.md
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Expand Up @@ -4,7 +4,9 @@ Cclib also allows to further analyse calculation ouputs.

# C squared population analysis (CSPA)
**CSPA** can be used to determine and interpret the electron density of a molecule. The contribution of the a-th atomic orbital to the i-th molecular orbital can be written in terms of the molecular orbital coefficients:

$$\Phi_{ai} = \frac{c^2_{ai}}{\sum_k c^2_{ki}}$$

```Julia
# Example calculation files can be found in the test folder of the main branch.
julia> using Cclib
Expand All @@ -17,7 +19,9 @@ julia> aoresults, fragresults, fragcharges = cspa("./Trp_polar.fchk")

# Mulliken population analysis (MPA)
MPA can be used to determine and interpret the electron density of a molecule. The contribution of the a-th atomic orbital to the i-th molecular orbital in this method is written in terms of the molecular orbital coefficients, c, and the overlap matrix, S:

$$\Phi_{ai} = \sum_b c_{ai} c_{bi} S_{ab}$$

```Julia
julia> using Cclib
julia> aoresults, fragresults, fragcharges = mpa("./Trp_polar.fchk")
Expand Down Expand Up @@ -80,6 +84,4 @@ julia> using Cclib
julia> donations, bdonations, repulsions = cda("BH3CO-sp.log", "BH3.log", "CO.log")
```
Returns donations, bdonations (back donations), and repulsions attributes.
These attributes are simply lists of 1-dimensional arrays corresponding to the restricted or alpha/beta molecular orbitals of the entire molecule.

<!-- # Bader’s QTAIM -->
These attributes are simply lists of 1-dimensional arrays corresponding to the restricted or alpha/beta molecular orbitals of the entire molecule.