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Pull requests: MRChemSoft/mrchem

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Pull requests list

Make contracted d-orbitals work in gto initial guess
#546 opened Feb 12, 2026 by MarcusTL12 Loading…
1
Replace duplicated file by a symlink
#545 opened Feb 10, 2026 by susilehtola Loading…
1
3
Print norm(grad E) WIP Work in progress
#543 opened Feb 3, 2026 by edinvay • Draft
Use only LDA exchange in SAD guess instead of SVWN5.
#542 opened Feb 2, 2026 by susilehtola Loading…
1
KAIN for complex orbitals
#540 opened Jan 20, 2026 by edinvay Loading…
3
Grad(E) WIP Work in progress
#537 opened Jan 9, 2026 by edinvay • Draft
1
Update to SAD routines and data
#535 opened Dec 21, 2025 by susilehtola Loading…
3
Implement external magnetic field operator
#534 opened Dec 19, 2025 by moorberry • Draft
Population analysis feature
#525 opened Dec 2, 2025 by msnik1999 • Draft
5
Adding Libxc support feature
#521 opened Nov 5, 2025 by Tirtho13 Loading…
10 of 13 tasks
1
@ylvao @Tirtho13
81
WIP: Mrchem+DMRG
#518 opened Oct 29, 2025 by martinanibbi • Draft
2
Pseudopotentials and numeric orbitals for initial guess
#502 opened Feb 21, 2025 by moritzgubler Loading…
125
Excited states solver WIP Work in progress
#437 opened Nov 10, 2022 by Gabrielgerez • Draft
4 of 7 tasks
2
ProTip! What’s not been updated in a month: updated:<2026-01-13.