Module: Single-Point Energy (sp)

This module is used to compute the electronic energy for a fixed geometry.

I. Input Parameters

#sp

This is the control command to trigger the single-point energy calculation. The command does not accept any additional parameters; you only need to include this line in the input file to initiate the calculation. If no other task type is specified in the input file, the program will default to executing the sp task.

II. Output File

The output file will contain the calculated electronic energy, in Hartree units.

Example:

Energy: -10434.811113387317