Improved SCF interaction energy decomposition scheme corrected for basis set superposition effect

A modified scheme for SCF interaction energy decomposition has been proposed where the nonphysical basis set superposition error (BSSE) has been corrected by means of the counterpoise method. A new procedure to separate the exchange and induction energy terms free of nonphysical BSSE has been tested in the case of the H2O dimer. The first order BSSE appears to be non‐negligible for strong hydrogen bonded complexes. In addition the scheme allows separation of the long‐controversial charge‐transfer contribution within the induction term, which has been considerably overestimated in previous studies.