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sharc-md
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sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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Sharc3preview
#128
maisebastian
closed
4 hours ago
0
Clarification on SHARC-LVC Dynamics Preparation and gradcorrect
#127
lukhman9020
opened
4 hours ago
2
Issue retrieving XMS-CASPT2 energies using BAGEL
#126
AWPrentice
opened
2 days ago
4
Error using theodor
#125
jakobcasa
opened
3 days ago
6
Regarding The SOC values
#124
lukhman9020
opened
6 days ago
2
Regarding the error in SHARC/diagnostics.py
#123
lukhman9020
closed
6 days ago
2
Molecular orbitals not found after calculation
#122
JesusLQF
opened
1 week ago
1
QM/MM excited state dynamics using CMS-PDFT with Molcas/Tinker interface
#121
gustavms93
opened
2 weeks ago
5
ADF_input.py: fixed integer division
#120
maisebastian
closed
1 month ago
0
SHARC-ADF Error
#119
lukhman9020
closed
5 hours ago
2
Sharc memory fix
#118
maisebastian
closed
1 month ago
0
Merged main bugfixes into MemoryFix branch
#117
maisebastian
closed
1 month ago
0
setup_traj.py: fixed typo for option ngt
#116
maisebastian
closed
1 month ago
0
SHARC mit pysharc-directory
#115
jakobcasa
opened
1 month ago
20
Sharc3preview
#114
maisebastian
closed
1 month ago
0
Excited state dynamics under QM/MM
#113
sunqi777
opened
1 month ago
2
Gradient equals 0 after hop
#112
MartinPeschel
closed
1 month ago
2
Inquiry Regarding SHARC Simulation for Extended Time Scales
#111
lukhman9020
opened
2 months ago
2
Interface with analytical Surface
#110
prabhashmahata
opened
2 months ago
3
SHARC_ORCA.py: fixed rare AOovl reading errors
#109
maisebastian
closed
2 months ago
0
diagnostics.py: can now be interrupted, fixed intruder check
#108
maisebastian
closed
3 months ago
0
fixed I0 format specifier
#107
maisebastian
closed
3 months ago
0
Sharc3preview
#106
maisebastian
closed
3 months ago
0
WFoverlap cannot process determinant files containing more than 2000 orbitals.
#105
adam-srut
closed
3 months ago
2
QM call not successful, aborting the run, error code 20992
#104
pjaved1999
opened
3 months ago
1
Question regarding data extractor in version 2.0 and 2.1
#103
JaviCarmonaGUV
closed
3 months ago
2
error while populations.py, Installation done wrong?
#102
jakobcasa
closed
2 months ago
36
SHARC MOLCAS INTERFACE
#101
prabhashmahata
opened
4 months ago
3
SHARC produces differently formatted output.log, that can not be read by diagnostics.py
#100
MartinPeschel
opened
4 months ago
0
Optimization and Frequency Calculation Convergence Issue
#99
lukhman9020
opened
4 months ago
5
ERROR: File orca_property.txt does not exist
#98
manuelperezesc
opened
4 months ago
1
SEGFAULT in qm.F90 with a large system
#97
MartinPeschel
opened
5 months ago
1
Error while running ICOND_00000 file
#96
lukhman9020
closed
4 months ago
20
Sharc3preview
#95
maisebastian
closed
5 months ago
0
Fix compilation with Intel compilers.
#94
RemiLacroix-IDRIS
closed
6 months ago
1
CPCMEQ and not predefined basis_per_element
#93
jakobcasa
opened
6 months ago
3
diagnostics.py: fixed bug for restarted traj
#92
maisebastian
closed
6 months ago
0
How to add solvent model in our SHARC calculation
#91
lukhman9020
closed
5 months ago
27
Restart leads to Missing steps in output.log error in diagnostics.py
#90
jakobcasa
opened
7 months ago
10
Imaginary part of spin-orbit coupling in ricc2
#89
lbertram12
opened
7 months ago
1
How to view the vibration mode in 0-20.molden file
#88
sunqi777
opened
7 months ago
2
QM call was not successful with OpenMolcas
#87
Yuanypu
opened
7 months ago
3
No such file or directory: ...master_1/ORCA.molden.input
#86
jakobcasa
closed
7 months ago
7
Issues with overlap calculation in Bagel Interface
#85
MartinPeschel
opened
8 months ago
6
SHARC_MOLCAS.py: phase correction for NACs
#84
maisebastian
closed
8 months ago
0
Pysharc Compilation Issue
#83
thaiscott
opened
9 months ago
6
Problem in SHARC-ORCA QM/MM calculations
#82
debarshibanerjee
closed
8 months ago
6
Tutorial for SHARC + ORCA QM/MM
#81
debarshibanerjee
closed
9 months ago
0
Using SHARC trajectory surface hopping methodology for large molecules
#80
Pallus19
opened
9 months ago
6
Error in Optimizing from Hopping Geometries with ORCA Environment
#79
lukhman9020
closed
9 months ago
5
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