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Convert from Hill ccRepo ok for ccRepo nwchem not for ccRepo molpro #260

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SCamopby opened this issue Oct 31, 2022 · 0 comments
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@SCamopby
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Hill's ccRepo has some basis sets not present in BSE. ORCA uses gamess_us format for extra basis sets. ccRepo does not offer gamess_us format. BSE convert should allow reading in a ccRepo file and writing to gamess-us. The comment lines at the beginning of ccRepo nwchem files must be deleted, but then it is possible to convert the file. This does not work for the ccRepo molpro format. The internals of the read_molpro function show that _parse_lines does not recognize any of the data in the basis_str which has been read in.
(System Ubuntu 20.04..05 LTS)
Steve Coy

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