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Mismatched elements with COS calculations involving large structures and frozen atoms

Status: Open.

#327 In eljost/pysisyphus;

· RaphaelRobidas opened on Aug 17, 2025

ORCA.hess parsing issue with parse_hess_file function

Status: Open.

#325 In eljost/pysisyphus;

· runtian97 opened on Jul 12, 2025

Problem in diabatizing states

Status: Open.

#320 In eljost/pysisyphus;

· AlessandroUniSa1 opened on Mar 4, 2025

Restructure code to expect multipole moment integrals in the last dimension

enhancement

Status: Open.

#312 In eljost/pysisyphus;

· eljost opened on Sep 5, 2024

Geo. Opt. in redundant coordinates

Status: Open.

#309 In eljost/pysisyphus;

· sespic opened on Aug 16, 2024

Help with AFIR calculation

Status: Open.

#292 In eljost/pysisyphus;

· danstine opened on Feb 18, 2024

TypeError: __init__() got an unexpected keyword argument 'cluster'

Status: Open.

#287 In eljost/pysisyphus;

· manuelperezesc opened on Jan 29, 2024

Overlap.render_cdd_cube() seems broken

bug

Status: Open.

#281 In eljost/pysisyphus;

· eljost opened on Dec 20, 2023

DifferentPrimitivesException in some COS calculations

bug

Status: Open.

#278 In eljost/pysisyphus;

· RaphaelRobidas opened on Nov 23, 2023

rx_modes not detected

Status: Open.

#275 In eljost/pysisyphus;

· rayzhel opened on Oct 30, 2023

Implement uniform interface for loading (stored) wavefunction

enhancement

Status: Open.

#260 In eljost/pysisyphus;

· eljost opened on Jul 21, 2023

Excited State optimization with wfoverlap not working

Status: Open.

#250 In eljost/pysisyphus;

· QuantumChemist123 opened on May 17, 2023