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J angular momentum -> segfault #11

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mdav2 opened this issue Aug 15, 2020 · 0 comments
Closed

J angular momentum -> segfault #11

mdav2 opened this issue Aug 15, 2020 · 0 comments

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@mdav2
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mdav2 commented Aug 15, 2020

BSE uses J to represent l=7, whereas libint skips from I to K. This leads to a segfault featuring the helpful message:

terminate called after throwing an instance of 'char const*'

Need to go through all basis sets and shift from J -> K and all subsequent.
@mdav2 mdav2 closed this as completed Aug 16, 2020
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