{% set data = data['Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis']%}

NBO Analysis

{# SECTION #} {% for section, interactions in data.items() %} {% if section != "default" %}
{{ section }}
{% for interaction in interactions %} {% endfor %}
Donor Acceptor E(2) (kcal/mol) E(j)-E(i) (a.u.) F(i,j) (a.u.)
{{ interaction.donor_type }} ({{ interaction.donor_atom_1_symbol }}{{ interaction.donor_atom_1_index }}{% if interaction.donor_atom_2_symbol %} - {{ interaction.donor_atom_2_symbol }}{{ interaction.donor_atom_2_index }}{% endif %}) {{ interaction.acceptor_type }} ({{ interaction.acceptor_atom_1_symbol }}{{ interaction.acceptor_atom_1_index }}{% if interaction.acceptor_atom_2_symbol %} - {{ interaction.acceptor_atom_2_symbol }}{{ interaction.acceptor_atom_2_index }}{% endif %}) {{ interaction.e2 }} {{ interaction.energy_diff }} {{ interaction.f_ij }}
{% endif %} {% endfor %}