A modified PCILO framework using the CNDO/Boyd–Whitehead parametrization |
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| Authors: | R Lochmann Th Weller H-J Khler |
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| Institution: | R. Lochmann,Th. Weller,H.-J. Köhler |
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| Abstract: | The CNDO /BW modification of the CNDO /2 approximation was used within the PCILO framework. It was shown on some significant examples that all the good results of the original PCILO -CNDO /2 method can be reproduced by the modified version PCILO -CNDO /BW at least. Thus, preserving the quality of its results a computer-expense-reduced PCILO method is proposed for calculations on large molecular systems. |
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