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Pull requests: pyscf/pyscf

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Pull requests list

symmetry breaking via homo-lumo-mixing
#3271 opened Jun 18, 2026 by lynn-buehl Loading…
5
Implement density-based basis set correction (DBBSC)
#3268 opened Jun 17, 2026 by foxtran Loading…
Implement CABS Singles correction
#3265 opened Jun 16, 2026 by foxtran Loading…
8
Added self-consistent dipole corrections for slab/2D systems
#3260 opened Jun 15, 2026 by afarahva Loading…
pbc/df: chunk kpt-pairs in CCGDFBuilder.outcore_auxe2 to avoid OOM
#3257 opened Jun 14, 2026 by gauravharsha Loading…
1
1
add AOCache for pbc fftdf dft gradient and response function
#3256 opened Jun 12, 2026 by Warlocat Contributor Loading…
2
High order cc improvements
#3255 opened Jun 12, 2026 by jinyuchem Contributor Loading…
4
GW improvements: self-consistent PBC GW routines
#3244 opened Jun 9, 2026 by lijiachen417 Contributor Loading…
2
RPA improvements: PBC RPA routines
#3239 opened Jun 5, 2026 by lijiachen417 Contributor Loading…
5
GW improvements: molecular GW routines
#3236 opened Jun 4, 2026 by lijiachen417 Contributor Loading…
2
GW improvements: Bethe-Salpeter equation
#3228 opened May 29, 2026 by lijiachen417 Contributor Loading…
10
Use the DFTD4 recommended variants for wb97x-d4
#3224 opened May 26, 2026 by sunqm Collaborator • Draft
1
Add qavg-vSZPs basis and ecp-q-vSZP to PySCF
#3219 opened May 22, 2026 by manassharma07 Loading…
8
Add support for having ECPs in MM embedding
#3172 opened Mar 24, 2026 by bogdanoff Contributor Loading…
3
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
ProTip! Updated in the last three days: updated:>2026-06-16.