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Pull requests: pyscf/pyscf

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11 Open 1,264 Closed
11 Open 1,264 Closed
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Pull requests list

Add support for having ECPs in MM embedding
#3172 opened Mar 24, 2026 by bogdanoff Contributor Loading…
3
improve memory handling in the ccdf gdf builder
#3143 opened Feb 23, 2026 by gauravharsha Loading…
Add PBC lo + Refactor molecular lo
#3127 opened Feb 15, 2026 by hongzhouye Contributor Loading…
9
Add DF complex RCCSD
#3114 opened Feb 4, 2026 by RHSong Loading…
3
Change default breaksym to False in _from_rhf_init_dm to improve GHF convergence
#3057 opened Nov 21, 2025 by puzhichen Contributor Loading…
4
Update boys.py
#2497 opened Nov 4, 2024 by peggjt Loading…
1
Use the logger instead of stderr for warnings in the pbc modules
#2316 opened Jul 12, 2024 by william-dawson Loading…
9
fixing frozen for FNO
#2021 opened Jan 11, 2024 by hongzhouye Contributor • Draft
9
Add DCSD
#1858 opened Sep 11, 2023 by verena-neufeld Contributor • Draft
4
Use normalized error basis in DIIS
#1124 opened Dec 8, 2021 by susilehtola Contributor Loading…
8
WIP: implement the superposition of fitted atomic potentials guess
#566 opened Mar 24, 2020 by susilehtola Contributor Loading…
1
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