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The program will currently only work for a calculations with a minimal basis set. This needs to be changed. The formation of all matrix's needs changing so that they use the total number of CGFs rather than the number nuclei.
The text was updated successfully, but these errors were encountered:
The program will currently only work for a calculations with a minimal basis set. This needs to be changed. The formation of all matrix's needs changing so that they use the total number of CGFs rather than the number nuclei.
The text was updated successfully, but these errors were encountered: