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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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Error in Optimizing from Hopping Geometries with ORCA Environment
#79
lukhman9020
closed
9 months ago
5
QM call was not successful, during running a trajectory
#78
lukhman9020
closed
10 months ago
12
SHARC_COLUMBUS.py: Popen as text
#77
maisebastian
closed
10 months ago
0
SHARC_COLUMBUS.py: more //
#76
maisebastian
closed
10 months ago
0
SHARC_COLUMBUS.py: fixed not in bug
#75
maisebastian
closed
10 months ago
0
trajana_nma.py: fixed printing
#74
maisebastian
closed
10 months ago
0
SHARC_COLUMBUS.py: fixed integer division bug
#73
maisebastian
closed
10 months ago
0
sharctraj_to_initconds.py: Made both options -S and -T available
#72
maisebastian
closed
10 months ago
0
Sharc3preview
#71
maisebastian
closed
10 months ago
0
sharctraj_to_initconds.py seems to be broken
#70
MartinPeschel
closed
9 months ago
1
Tutorial Errors (Trajectory 2)
#69
apfaulkn
closed
10 months ago
4
Regarding COLUMBUS.resources file, SHARC - COLUMBUS
#68
Kalpa08
opened
10 months ago
3
Difference in Out Put graph
#67
lukhman9020
closed
10 months ago
2
Error in SHARC ORCA-Tinker QM/MM tests
#66
debarshibanerjee
closed
10 months ago
5
Error in Optimization and Frequency calculation
#65
lukhman9020
closed
10 months ago
5
Sharc3preview
#64
maisebastian
closed
11 months ago
0
SHARC_RICC2.py define call failed!
#63
jacobpedersen1
opened
11 months ago
5
Pysharc undefined symbol: get_grad_ shared object file
#62
MatthijsHak
closed
11 months ago
3
Error with wigner.py
#61
Yuanypu
opened
11 months ago
2
Error during Sharc install
#60
tanoury1
opened
12 months ago
2
Orca version not found.
#59
mrncasal
opened
1 year ago
1
Sharc + Orca error
#58
diamondpinkstart
opened
1 year ago
1
Tutorial NameError
#57
diamondpinkstart
opened
1 year ago
3
QM call was not successful, aborting the run. during running a trajectory
#56
sumanniser
opened
1 year ago
1
Error and Warnings when Compiling SHARC and PySHARC
#55
eqmao
closed
12 months ago
2
Sharc3preview
#54
maisebastian
closed
1 year ago
0
driver: fixed renormalization in EDC
#53
maisebastian
closed
1 year ago
0
Sharc3preview
#52
maisebastian
closed
1 year ago
0
Internal compiler error when installing pysharc
#51
eqmao
closed
1 year ago
2
error while running run_EXTORCA.sh after execution of setup_orca_opt.py
#50
Kalpa08
opened
1 year ago
6
setup_traj.py: fixed various problems from earlier merge
#49
maisebastian
closed
1 year ago
0
Error faced while setup_traj.py
#48
Kalpa08
opened
1 year ago
27
Sharc3preview
#47
maisebastian
closed
1 year ago
0
Sharc3preview
#46
markusoppel
closed
1 year ago
0
Problem during sharc-molcas interface while following tutorial
#45
Kalpa08
opened
1 year ago
20
Outdated manual and examples
#44
eqmao
closed
1 year ago
1
Error in Optimization and frequency calculation
#43
Kalpa08
closed
1 year ago
12
Problem during simple optimization and frequency calculation
#42
Kalpa08
closed
1 year ago
1
Problem in installation
#41
Kalpa08
closed
12 months ago
4
How does SHARC link MOLPRO2020
#40
Yuanqidan19
closed
1 year ago
1
Sharc plus
#39
shuyinan
closed
1 year ago
0
Of which state should I perform the initial frequency computation?
#38
FreemanTheMaverick
closed
1 year ago
2
Diagnostics.py: "Intruder states: Missing steps in output.log" when extending a trajectory
#37
MartinPeschel
opened
1 year ago
1
Reg ORCA_freq.py error
#36
Roolthasiva
opened
1 year ago
0
Trouble compiling pysharc
#35
tuo90301
closed
1 year ago
1
wfoverlap compilation with columbus/openmolcas
#34
januspmzh
closed
1 year ago
2
Issue on LAPACK and SHARC
#33
FlorMariaBriceno
closed
1 year ago
4
Is it possible to support ORCA 5.0.3?
#32
abbottjlu
closed
1 year ago
1
align.sh
#31
ziechys
closed
1 year ago
2
Two bugs in SHARC_MOLCAS.py related to RCID and gradient calculation
#30
lijingbai2009
closed
2 years ago
1
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