Calculation of the circular dichroism of double‐helical nucleic acids. III. Dependence of the results on the choice of wave functions for purines and pyrimidines

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Abstract
The circular dichroism of double‐helical nucleic acids was calculated using three different sets of wave functions for the purine and pyrimidine chromophores. Different wave functions give qualitatively the same types of spectra. Quantitatively, the differences are very substantial. However, the dependence of calculated circular dichroism spectra on nucleic acid geometry and base composition is very similar for the three different sets of wave functions. Each set of wave functions could be used to reproduce some, but not all experimentally observed spectra. The geometries required to reproduce experimentally observed spectra consistently require double‐helical geometries similar to the B or C forms of DNA.