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Add keyword for adding SiteEnergies printing in the output

enhancementNew feature or requestNew feature or request

Status: Open.

Feature

#17 In TheoChem-VU/PyFrag;

· SiebeLeDe opened on Jun 20, 2025

New version of output files

enhancementNew feature or requestNew feature or request

Status: Open.

#16 In TheoChem-VU/PyFrag;

· YHordijk opened on May 17, 2024

Include name of orbital when orbital energies or overlaps, etc.

bugSomething isn't workingSomething isn't working

Status: Open.

#15 In TheoChem-VU/PyFrag;

· YHordijk opened on May 16, 2024

Fix column widths in output file

bugSomething isn't workingSomething isn't working

Status: Open.

#14 In TheoChem-VU/PyFrag;

· YHordijk opened on May 16, 2024

Parallelization of PyFrag

enhancementNew feature or requestNew feature or request

Status: Open.

#13 In TheoChem-VU/PyFrag;

· YHordijk opened on Mar 7, 2024

Add orbital tracking

bugSomething isn't workingSomething isn't working

enhancementNew feature or requestNew feature or request

Status: Open.

#12 In TheoChem-VU/PyFrag;

· YHordijk opened on Feb 27, 2024

Fix complex charge in unrestricted

bugSomething isn't workingSomething isn't working

Status: Open.

#11 In TheoChem-VU/PyFrag;

· SiebeLeDe opened on Feb 19, 2024

Printing orbital interaction components per symmetry irrep in output

enhancementNew feature or requestNew feature or request

Status: Open.

#10 In TheoChem-VU/PyFrag;

· CNieuwland opened on Sep 5, 2023

Combine backwards and forwards paths

enhancementNew feature or requestNew feature or request

Status: Open.

#8 In TheoChem-VU/PyFrag;

· YHordijk opened on Feb 16, 2023

Trevor's suggestions

Status: Open.

#7 In TheoChem-VU/PyFrag;

· YHordijk opened on Dec 16, 2022

AMV xyz titles are not skipped by PyFrag

Status: Open.

#6 In TheoChem-VU/PyFrag;

· YHordijk opened on Dec 16, 2022

Add plotting functions

Status: Open.

#5 In TheoChem-VU/PyFrag;

· YHordijk opened on Dec 15, 2022