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Quantum calcs fail with halogens #19

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chemimprov opened this issue Apr 4, 2020 · 1 comment

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chemimprov commented Apr 4, 2020

The error message is as follows: "Error. Server was unable to run solvation calculation" with both iodoalkanes and fluoroalkanes.

charnley self-assigned this

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charnley commented May 22, 2020

Turns out it was a version of GAMESS that included the bug and not the molcalc. Fixed.

Included unittests to capture this problem

charnley closed this as completed

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