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Pull requests: MRChemSoft/mrchem

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Pull requests list

Updating tests
#558 opened Apr 21, 2026 by ylvao Contributor • Draft
4 of 14 tasks
@MarcusTL12 @ylvao @msnik1999
Set cmake setting for xcfun to give same pbe numbers as libxc
#557 opened Apr 21, 2026 by MarcusTL12 Contributor Loading…
Add support for g orbitals in gto initial guess.
#556 opened Apr 17, 2026 by MarcusTL12 Contributor Loading…
1
Adding libxc funtional aliases + some clean up
#553 opened Mar 12, 2026 by ylvao Contributor Loading…
5 tasks done
6
Use only LDA exchange in SAD guess instead of SVWN5.
#542 opened Feb 2, 2026 by susilehtola Contributor Loading…
1
KAIN for complex orbitals
#540 opened Jan 20, 2026 by edinvay Contributor Loading…
3
Grad(E) WIP Work in progress
#537 opened Jan 9, 2026 by edinvay Contributor • Draft
1
Update to SAD routines and data
#535 opened Dec 21, 2025 by susilehtola Contributor Loading…
3
Implement external magnetic field operator
#534 opened Dec 19, 2025 by moorberry • Draft
WIP: Mrchem+DMRG
#518 opened Oct 29, 2025 by martinanibbi • Draft
2
Excited states solver WIP Work in progress
#437 opened Nov 10, 2022 by Gabrielgerez Contributor • Draft
4 of 7 tasks
2
ProTip! Exclude everything labeled bug with -label:bug.