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Incorrect units for molecule xyz in Molpro input #72

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sjrl opened this issue May 22, 2019 · 2 comments
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Incorrect units for molecule xyz in Molpro input #72

sjrl opened this issue May 22, 2019 · 2 comments

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@sjrl
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sjrl commented May 22, 2019

Molpro reads in the molecule xyz in Angstrom by default and QCElemental provides the coordinates in bohr by default. Therefore, either the XYZ needs to be converted to Angstrom or somehow specify to Molpro that the XYZ is in bohr.
@sjrl
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sjrl commented May 22, 2019

I'm happy to fix this issue, perhaps also using the to_string function with a new dtype for Molpro? I'm just raising this issue so I don't forget.

@loriab
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loriab commented May 22, 2019

this'd be really good to make uniform with Bohr and to_string. ping me with any questions.

@sjrl sjrl mentioned this issue Jun 7, 2019
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dgasmith added a commit to MolSSI/QCEngineRecords that referenced this issue Jun 7, 2019
@dgasmith
Merge pull request #14 from sjrl/molpro_update
96337bc 
Updates to the records for Molpro in regards to this issue MolSSI/QCEngine#72
@sjrl sjrl closed this as completed Jul 24, 2019
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@loriab @sjrl