A BSSE-free SCF algorithm for intermolecular interactions. II. Sample calculations on hydrogen-bonded complexes |
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Authors: | Vibk I Mayer |
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Institution: | Á. Vibók,I. Mayer |
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Abstract: | The usefulness and reliability of the recent BSSE -free SCF algorithm based on the “chemical Hamiltonian approach” (CHA /F ) is demonstrated by calculating potential curves for several hydrogen-bonded complexes with 4-31G , 6-31G , and 6-31G ** basis sets. It is concluded that the CHA /F scheme gives results that are numerically close to those of the Boys–Bernardi a posteriori correction scheme but are free from the “overcompensation” characteristic of the latter at smaller distances and given basis sets. © 1992 John Wiley & Sons, Inc. |
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