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pesplot.md

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Using pesplot

TL;DR

Pull a fresh version of pesplot from github: git clone https://github.com/CCQC/pesplot

In that directory, go to the "example" directory. There is a file (input.dat) that looks like this:

$energies
MVR_O2  0.0
PR      -21.60
TS1     -1.1
QR1     -20.0
TS7     -10.4
HPECO   -15.2
P1      -48.9
test    -30.0 above PR
test1   -35.0 above TS1
test1a  -5.0 above TS1
test2   -25.0 above HPECO
$end


$connect
MVR_O2  - PR
PR      & TS1
TS1     <- QR1
QR1     -> TS7
TS7     -- HPECO
MVR_O2  - test
PR      : test1
PR      > test1a
test1a  < TS7
TS7     <--> test2
$end

$plot_format
energy_precision = 1 #Num. of decimal places in energies
ytick_min = -50.0
ytick_max =  5.0
ytick_intvl = 5.0
$end

The $energies section is split into two parts; first is one species for each column you wouldl like to have. Second, place species you want stacked with <name> <energy> above <name2> to place it above (or below) another species (<name2>) In previous versions, species were numbered and referenced by number in the "above" syntax. This is not the case anymore.

The $connect section is formatted like:

<name1> <marker> <name2>

This connects <name1> and <name2> with a dashed black line. You can use any of the markers shown in the example, if you prefer.

Editing the PDF

Use the program inkscape to edit the pdf. You can move objects around, change their color, and so forth.