Author/Authors :
Hashimoto، نويسنده , , T. and Hirao، نويسنده , , K. and Tatewaki، نويسنده , , H.، نويسنده ,
Abstract :
The contraction in Dunningʹs correlation-consistent basis sets follows the original Raffenetti approach that uses (a) occupied SCF orbitals plus (b) uncontracted primitives. Without any loss of energy, (b) can be excluded from (a), leading to substantial savings of Cce:simple-paraU times for integral-limited computing steps such as SCF gradient geometry searches on large to very large molecules.
