SITH
citation: coming soon.
SITH is a novel method that decomposes the total electronic energy change of a stretched molecule into contributions from individual degrees of freedom —such as bond lengths, angles, and dihedrals— using numerical integration of the work-energy theorem,
(1)\[\Delta E_i = - \int_{0}^{k} F_i \, dq_i
\approx - \sum_{j=0}^{k} \frac{F^j_i + F^{j+1}_i}{2} \Delta_j^{j+1} q_i,\]
where \(\Delta_j^{j+1} q_i\) is the change of the value of the \(i\)-th degree of freedom between two consecutive configurations in the COGEF path. \(F^j_i\) is the force associated to the i-th degree of freedom for the j-th configuration in the path,
(2)\[F^j_i = -\frac{\partial E^{DFT}}{\partial q_i}\bigg|_{\{q\}^j}.\]
SITH software is organized as follows:
graph TD
node1["sith"]
click node1 "modules/sith.html" _self
node1 --> node2["energy_analysis"]
click node2 "modules/sith.energy_analysis.html" _self
node1 --> node3["g09_stretching"]
click node3 "modules/sith.g09_stretching.html" _self
node3 --> node4["from_extreme"]
click node4 "modules/sith.g09_stretching.from_extreme.html" _self
node1 --> node5["readers"]
click node5 "modules/sith.readers.html" _self
node1 --> node6["utils"]
click node6 "modules/sith.utils.html" _self
node1 --> node7["visualize"]
click node7 "modules/sith.visualize.html" _self