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Pull requests: MolSSI-BSE/basis_set_exchange

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Pull requests list

Veloxchem writer should not change the basis unlike other writers
#348 opened Aug 14, 2025 by susilehtola Loading…
1
Added basic tonto support
#344 opened Jul 15, 2025 by MilitaoLucas Loading…
4
Fix 6-31G(2df,p)
#339 opened Apr 28, 2025 by ralf-meyer Loading…
Update sigmaNZ with new elements and slight modifications
#332 opened Feb 24, 2025 by bennybp Loading…
Fix deprecation warnings
#328 opened Dec 4, 2024 by bennybp Loading…
1 of 2 tasks
WIP: Augmentation adds contracted exponents as free primitives
#232 opened Nov 9, 2021 by susilehtola Loading…
1
Implemented P-orthogonalization.
#205 opened Mar 4, 2021 by susilehtola Loading…
1
1
WIP: Implement manual augmentation
#204 opened Mar 3, 2021 by susilehtola Loading…
1
Split general contractions into blocks whenever possible
#199 opened Feb 26, 2021 by susilehtola Loading…
1
WIP: Implement def2-mTZVP and def2-mTZVPP
#197 opened Feb 25, 2021 by susilehtola Loading…
1
4
WIP: Add basic MINIX basis
#129 opened Nov 4, 2020 by susilehtola Loading…
1
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