The special SCF method for intermolecular interactions, excluding BSSE (basis set superposition error) from the very beginning on the basis of the "chemical Hamiltonian approach" has been developed without using second quantization and has been applied to small systems. Sample calculations are presented for the water, HF and LiH dimers in STO-3G and 4-31G basis sets.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry