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Calculation of \(g\)-factor from Quantum Chemical Computational Output

Source: R/eval_gFactors.R
eval_gFactor_QCHcomp.Rd

In the Gaussian and ORCA outputs, the \(g\)-value (its 3 principal components) is presented in the form of differences from the \(g_e\) (\(g\) of the free electron). Therefore, the function takes these values to calculate the entire \(g\)-factor components or parses the corresponding \(g\)-mean value from the outputs.

Usage

eval_gFactor_QCHcomp(path_to_QCHoutput, mean = TRUE, origin = "gaussian")

Arguments

path_to_QCHoutput

Character string, corresponding to path of "Gaussian" or "ORCA" output text files including all \(g\)-factors. Alternatively, the file.path can be applied to get the full/relative path of that file.

mean

Logical, whether to calculate the mean value/iso from the principal components, default: mean = TRUE, or return the entire vector with the all 3 components.

origin

Character string, pointing to origin of the EPR calculation parameters <=> which software package was used. Only two values are available => "Gaussian" (default) or "ORCA".

Value

Numeric mean \(g\)-factor value from the principal difference (from \(g_e\)) components calculated by the QCH method (e.g. by DFT) or numeric vector with the principal \(g\)-components if mean = FALSE.

See also

Other Evaluations and Quantum Chemistry: rearrange_aAiso_QCHcomp(), rearrange_aAiso_QCHorgau()

Examples

## built-in package file example and path:
gauss.file.path <-
  load_data_example(file = "TMPDAradCatEPRa.inp.log.zip")
gauss.file <- unzip(gauss.file.path)
## g_iso-value calculation from Gaussian output file:
eval_gFactor_QCHcomp(gauss.file)
#> [1] 2.00317