F Route Section and Calculation Setup

Scheme S1: Flowchart of computational approach.

Generic route section for the calculations in Gaussian 16:

%chk=checkpoint_file.chk
# opt freq electronic_structure_method/basis_set density=current
output=wfx

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01
Internal_coordinate_representation

wavefunction_file.wfx

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Calculation setup for the wavefunction partition in the AIMAll software package:

Generic input file (bad.in) for the ESI-3D calculations:

$TITLE
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$FULLOUT
$READWFN
wavefunction_file.wfx
$RING
1 rings found
6 members of 1th ring
1 2 3 4 5 6
!$MULTPART
6
123456
$AV124
$AV1245

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