NDDO MO calculations |
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Authors: | Prem K Mehrotra Jayaraman Chandrasekhar Periakaruppan T Manoharan Sankaran Subramanian |
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Institution: | 1. Department of Chemistry, Indian Institute of Technology, Madras
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Abstract: | The Roby version of the NDDO MO method has been analysed by performing extensive calculations on several molecular systems employing a minimum basis set of STO-3G functions. The effect of using uniform scale factors and those derived from theS-expansion technique, for electron repulsion integrals has also been studied. At the all-electron level, the method, with all its refinements, does not appear promising. The all-valence NDDO MO method after correction byS-expansion, however, yields results which are in good agreement withab initio results. The performance of this scheme is comparable to that of the simplifiedab initio method of Brown and Roby. |
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