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QM/MM Surface Hopping Dynamics in Ar Matrix with Fixed-Radius Boundary Using SHARC-MOLCAS-TINKER

Status: Open.

#204 In sharc-md/sharc;

· lukhman9020 opened on Jun 11, 2026

Regrading setup of proper conda environment for Sharc4.0

Status: Open.

#202 In sharc-md/sharc;

· paulami702416 opened on Mar 23, 2026

Normalisation Issue

Status: Open.

#201 In sharc-md/sharc;

· jakobcasa opened on Feb 1, 2026

SOCOUPLING=0.0d0 in Molcas input when using SHARC dynamics

Status: Open.

#200 In sharc-md/sharc;

· maheshgiitdh opened on Jan 16, 2026

wf overlap in the sharc

Status: Open.

#199 In sharc-md/sharc;

· ShouryoGhose opened on Dec 20, 2025

Change of cluster nessessay, Theodore not avaiable anymore

Status: Open.

#198 In sharc-md/sharc;

· jakobcasa opened on Dec 15, 2025

'Job did not finish' error

Status: Open.

#197 In sharc-md/sharc;

· Anjanaiitdh opened on Dec 15, 2025

Issue when running job twice, simultaneously, by accident

Status: Open.

#195 In sharc-md/sharc;

· jakobcasa opened on Nov 6, 2025

Initial random velocities via kinetic energy

Status: Open.

#194 In sharc-md/sharc;

· RPMchemMSU opened on Oct 8, 2025

Error in Dynamics Simulation Setup

Status: Open.

#189 In sharc-md/sharc;

· kkyra99 opened on Jul 31, 2025

QM call was not successful,

Status: Open.

#188 In sharc-md/sharc;

· vrocha98 opened on Jul 25, 2025

Unable to run SHARC dynamics: No module named 'sharc.sharc'

Status: Open.

#187 In sharc-md/sharc;

· anugraha-cp opened on Jul 25, 2025