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[BUG] support for large basis set #6

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Szkered opened this issue Jul 6, 2023 · 2 comments
Open

[BUG] support for large basis set #6

Szkered opened this issue Jul 6, 2023 · 2 comments
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@JasonLeeJSL

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@Szkered
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Szkered commented Jul 6, 2023 •
edited

d4ft crashes (works for H) when trying to use the larger basis sets (e.g. cc-pvdz) with the following error:

"...
File "/home/users/nus/sdale/git/d4ft/d4ft/integral/gto/cgto.py", line 76, in build_cgto_from_mol
for exponent, coeff in gtos:
ValueError: too many values to unpack (expected 2)"
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Szkered commented Aug 10, 2023

#17

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Szkered commented Aug 11, 2023

#20

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@Szkered @JasonLeeJSL