Corrected small basis set Hartree-Fock method for large systems.

Abstract in brief

• The HartreeFock3c (HF3c) method is a computational approach that uses a small basis set to efficiently model large molecular systems, focusing on structures, vibrational frequencies, and noncovalent interactions.
• It enhances standard Hartree-Fock calculations with three correction schemes—D3 for dispersion, gCP for basis set superposition error, and short-range basis set incompleteness correction—using a total of nine empirical parameters to improve accuracy.
• The method has been tested on various molecules and complexes, showing it can produce results comparable to larger-basis DFT calculations but at a much lower computational cost, making it useful for studying big biological and supramolecular systems.