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43 Open 77 Closed
43 Open 77 Closed
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Issues list

Excessive Nuclear Kinetic Energy in SHARC Initial Conditions – Issue with excite.py Script
#169 opened Dec 12, 2024 by sharelockhomeless
3
Studying Excited State Dynamics in Different pH Environments
#163 opened Nov 13, 2024 by lukhman9020
5
Print MOLCAS orbitals at each step
#162 opened Nov 11, 2024 by AlfonsoAnnarelli
3
Trying to run ORCA_THEODORE test, encountering error
#152 opened Oct 1, 2024 by maleylab
5
Query Regarding Conversion of Gaussian Log File to Molden Format for LVC Model Parameterization
#147 opened Sep 3, 2024 by lukhman9020
13
Where I can read the SOC values from output?
#146 opened Sep 3, 2024 by sunqi777
1
hdf4 or not?
#145 opened Sep 2, 2024 by zerothi
1
State nomenclature in LVC
#138 opened Aug 7, 2024 by jakobcasa
3
SHARC-Openmolcas test job failure
#131 opened Jul 10, 2024 by maheshgiitdh
5
Error using theodor
#125 opened Jun 27, 2024 by jakobcasa
14
Molecular orbitals not found after calculation
#122 opened Jun 22, 2024 by JesusLQF
1
QM/MM excited state dynamics using CMS-PDFT with Molcas/Tinker interface
#121 opened Jun 10, 2024 by gustavms93
5
SHARC mit pysharc-directory
#115 opened May 7, 2024 by jakobcasa
20
Excited state dynamics under QM/MM
#113 opened May 2, 2024 by sunqi777
2
Inquiry Regarding SHARC Simulation for Extended Time Scales
#111 opened Apr 14, 2024 by lukhman9020
2
Interface with analytical Surface
#110 opened Apr 12, 2024 by prabhashmahata
3
QM call not successful, aborting the run, error code 20992
#104 opened Mar 11, 2024 by pjaved1999
1
SHARC MOLCAS INTERFACE
#101 opened Feb 22, 2024 by prabhashmahata
3
SHARC produces differently formatted output.log, that can not be read by diagnostics.py
#100 opened Feb 16, 2024 by MartinPeschel
2
Optimization and Frequency Calculation Convergence Issue
#99 opened Feb 13, 2024 by lukhman9020
5
ERROR: File orca_property.txt does not exist
#98 opened Feb 6, 2024 by manuelperezesc
1
SEGFAULT in qm.F90 with a large system
#97 opened Feb 2, 2024 by MartinPeschel
1
CPCMEQ and not predefined basis_per_element
#93 opened Dec 18, 2023 by jakobcasa
3
Restart leads to Missing steps in output.log error in diagnostics.py
#90 opened Dec 4, 2023 by jakobcasa
10
Imaginary part of spin-orbit coupling in ricc2
#89 opened Nov 30, 2023 by lbertram12
1
ProTip! What’s not been updated in a month: updated:<2024-11-28.