Issues
- 2
Query Regarding Conversion of Gaussian Log File to Molden Format for LVC Model Parameterization
#147 opened by lukhman9020 - 0
Where I can read the SOC values from output?
#146 opened by sunqi777 - 0
hdf4 or not?
#145 opened by zerothi - 16
- 4
Inquiry Regarding SHARC-LVC Method for Rate Constants of non-radiative and radiative processes.
#144 opened by lukhman9020 - 19
Assistance Required for Simulated Transient Absorption Spectra for Specific Delay Times
#135 opened by lukhman9020 - 2
- 2
- 3
State nomenclature in LVC
#138 opened by jakobcasa - 2
SHARC produces differently formatted output.log, that can not be read by diagnostics.py
#100 opened by MartinPeschel - 0
Assistance Needed for LVC Parametrization and TD-DFT Calculation with Solvent Model in SHARC-ORCA Interface
#137 opened by lukhman9020 - 4
Assistance Required for Fitting Ensemble Populations
#133 opened by lukhman9020 - 14
Error using theodor
#125 opened by jakobcasa - 3
Assistance with SHARC/LVC Parameterization
#130 opened by lukhman9020 - 5
SHARC-Openmolcas test job failure
#131 opened by maheshgiitdh - 15
- 2
- 5
Issue retrieving XMS-CASPT2 energies using BAGEL
#126 opened by AWPrentice - 2
SHARC-ADF Error
#119 opened by lukhman9020 - 2
Regarding The SOC values
#124 opened by lukhman9020 - 2
Regarding the error in SHARC/diagnostics.py
#123 opened by lukhman9020 - 1
Molecular orbitals not found after calculation
#122 opened by JesusLQF - 5
- 20
SHARC mit pysharc-directory
#115 opened by jakobcasa - 1
SEGFAULT in qm.F90 with a large system
#97 opened by MartinPeschel - 2
Excited state dynamics under QM/MM
#113 opened by sunqi777 - 2
Gradient equals 0 after hop
#112 opened by MartinPeschel - 3
Interface with analytical Surface
#110 opened by prabhashmahata - 2
- 36
- 2
WFoverlap cannot process determinant files containing more than 2000 orbitals.
#105 opened by adam-srut - 1
- 2
- 5
- 3
SHARC MOLCAS INTERFACE
#101 opened by prabhashmahata - 20
Error while running ICOND_00000 file
#96 opened by lukhman9020 - 1
- 27
How to add solvent model in our SHARC calculation
#91 opened by lukhman9020 - 3
CPCMEQ and not predefined basis_per_element
#93 opened by jakobcasa - 10
- 1
Imaginary part of spin-orbit coupling in ricc2
#89 opened by lbertram12 - 2
- 3
QM call was not successful with OpenMolcas
#87 opened by Yuanypu - 7
- 6
- 6
Pysharc Compilation Issue
#83 opened by thaiscott - 6
Problem in SHARC-ORCA QM/MM calculations
#82 opened by debarshibanerjee - 5
- 0
Tutorial for SHARC + ORCA QM/MM
#81 opened by debarshibanerjee - 12