Fixes issues in Molpro reader and adds sigma basis sets #278
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| @@ -213,6 +213,7 @@ | |||
| other_data = {} | |||
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| # Go through input and check basis type | |||
| _func_type = 'gto_spherical' | |||
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I made a few fixes. Ready to merge unless you have objections |
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@bennybp Please do merge |
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For some reason, the Molpro reader had an issue; apparently, it still has not been covered by tests.
This PR fixes that issue, and extends the reader to parse another input syntax. It also adds the sigmaNZ basis sets from J. Chem. Phys. 158, 244112 (2023).