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Need to Modernize MRChem

dependenciesPull requests that update a dependency filePull requests that update a dependency file

docsAnything about the MRChem documentationAnything about the MRChem documentation

enhancement

Status: Open.

Task

#551 In MRChemSoft/mrchem;

· Gabrielgerez opened on Feb 25, 2026

GTO initial guess with "translate = true" is not translating the basis functions

Status: Open.

#547 In MRChemSoft/mrchem;

· MarcusTL12 opened on Feb 17, 2026

Duplicated file

Status: Open.

#544 In MRChemSoft/mrchem;

· susilehtola opened on Feb 10, 2026

Parser does not parse underscores

Status: Open.

#533 In MRChemSoft/mrchem;

· susilehtola opened on Dec 18, 2025

New features in MRChem since release 1.1.4

Status: Open.

#511 In MRChemSoft/mrchem;

· ilfreddy opened on Sep 16, 2025

Precision issues

Status: Open.

#509 In MRChemSoft/mrchem;

· ilfreddy opened on Sep 2, 2025

MRChem does not work with Python 3.14

Status: Open.

#506 In MRChemSoft/mrchem;

· susilehtola opened on Jun 12, 2025

DeltaSCF calulations with exact exchange produce wrong results (MPI)

Status: Open.

#493 In MRChemSoft/mrchem;

· msnik1999 opened on Sep 3, 2024

Failing response SCF test

bug

Status: Open.

#487 In MRChemSoft/mrchem;

· stigrj opened on May 30, 2024

PBC

Status: Open.

#485 In MRChemSoft/mrchem;

· sanshar opened on May 11, 2024

Missing } in input file not detected

Status: Open.

#482 In MRChemSoft/mrchem;

· lratcliff opened on Apr 25, 2024

Numerical problems with relativistic zora calculations

Status: Open.

#474 In MRChemSoft/mrchem;

· moritzgubler opened on Nov 17, 2023