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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Add scripts for PBC benchmark calculations
#742 opened Apr 20, 2026 by sunqm Collaborator • Draft
GPU-accelerate vppnl_nuc_grad for GTH pseudopotentials
#740 opened Apr 18, 2026 by Efithor Loading…
1
Refactor spin-flip TDDFT/TDA including analytic gradient
#731 opened Apr 9, 2026 by wtpeter Contributor Loading…
5
feat: Add PM6 semi-empirical method support
#730 opened Apr 8, 2026 by puzhichen Collaborator Loading…
12
Further screening in multigrid v2
#697 opened Mar 19, 2026 by Walter-Feng Contributor Loading…
Update dependency to pyscf 2.12 or higher
#685 opened Mar 10, 2026 by sunqm Collaborator • Draft
Implementing OccRI
#644 opened Jan 29, 2026 by yangjunjie0320 Loading…
1
Feat/c8
#639 opened Jan 23, 2026 by puzhichen Collaborator • Draft
Support X2C1e for GHF/GKS and implement Density Fitting for GHF/GKS
#569 opened Nov 20, 2025 by puzhichen Collaborator Loading…
Trinary contraction
#546 opened Oct 20, 2025 by sunqm Collaborator • Draft v1.6.0
Add the trace of excited-state in TDDFT-gradient scanner
#494 opened Aug 27, 2025 by puzhichen Collaborator • Draft
[WIP] State-specific PCM TDDFT
#390 opened Apr 22, 2025 by puzhichen Collaborator • Draft
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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