gen_spectrum

By Pierre Beaujean (pierre.beaujean@unamur.be).

Version 0.1 (Development).

Synopsis

gen_spectrum - Generate a spectrum

usage: gen_spectrum [-h] [-v] [-l LIMITS] [-e EACH] [-I] [-L LIMIT_IMPULSES]
                    [-m] [-n | -s SCALE]
                    [-E EXCLUDE | -i INCLUDE | -D DECONTAMINATE]
                    [infile] {uv,ir} ...

Positional arguments:

infile

source of the derivatives

subparser_name

source of the spectrum (uv or ir)

Optional arguments:

-h, --help

show this help message and exit

-v, --version

show program’s version number and exit

-l, --limits

Limit and units of the graph: min:max:unit

-e, --each

Interval (in unit of limits)

-I, --impulses

Add impulses (at the end)

-L, --limit-impulses

Only output impulses above that threshold

-m, --maximums

Add maximums (at the end, after the impulses if any)

-n, --normalize

Set maximum intensity to 1

-s, --scale

Scale the intensities

-E, --exclude

Exclude some peaks (list starts at 0)

-i, --include

Include only some peaks (list starts at 0)

-D, --decontaminate

Exclude peaks for which Δ<Ŝ²> is larger than this threshold (only relevant if <S²> is available)

More information

Generate spectrum the point to plot a spectrum in a given window of energy (or wavelength).

The y values are in arbitrary units.

Currently, only fetch UV intensities and plot them, for

• Gaussian (FCHK)

• Dalton (archive)

To do, with the Hessian:

• IR spectra (I need the derivatives of the dipole moment) ;

• Raman spectra (I need the derivatives of the polarizability).