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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
#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Outdated manual and examples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
1 year 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
2 years ago
0
Trouble compiling pysharc
#35
tuo90301
closed
1 year ago
1
wfoverlap compilation with columbus/openmolcas
#34
ghost
closed
2 years ago
2
Issue on LAPACK and SHARC
#33
FlorMariaBriceno
closed
2 years 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
Error in Relativistic calculation with OpenMolcas
#29
lijingbai2009
closed
2 years ago
1
Diabatic populations with intruder states
#28
ziechys
closed
1 year ago
1
(Diabatic) populations across different initial states
#27
ziechys
closed
2 years ago
2
Resonant laser hops after intensity reached zero
#26
ziechys
closed
1 year ago
1
SHARC + Gaussian 16, TDDFT fails after certain steps
#25
jsuguy
closed
3 years ago
2
pysharc Makefile error
#24
huobingnan
closed
1 year ago
2
Dump a MOLDEN-format file with natural orbitals from the 'single-point' script?
#23
srk
closed
1 year ago
1
Out of Date SHARC 2.1 Tutorial
#22
pcalio
closed
1 year ago
1
wfoverlap installation/testing
#21
felixplasser
closed
1 year ago
1
Manual installation of wfoverlap with Columbus/Molcas interface
#20
Shunyang2018
closed
3 years ago
2
wfoverlap.x': munmap_chunk(): invalid pointer:
#19
tobigithub
closed
1 year ago
1
sharc and wfoverlap compilation issues under ubuntu16
#18
tobigithub
closed
3 years ago
5
QM/MM TSH - Absolute Energy is decreasing fast
#17
jokurian
closed
2 years ago
1
wfoverlap compilation issues
#16
mykd-MM
closed
1 year ago
5
Preserve the scratch directory
#15
jokurian
closed
3 years ago
0
Frequency calculation for QM/MM
#14
jokurian
closed
3 years ago
6
CASPT2 with SHARC+OpenMolcas
#13
ramess101
closed
4 years ago
10
Isotopes with OpenMolcas
#12
ramess101
closed
4 years ago
3
OpenMolcas: WorkDir/OutputDir
#11
MaxParadiz
closed
4 years ago
0
Tutorial Compute Time
#10
ramess101
closed
4 years ago
3
RasOrb vs JobIph
#9
ramess101
closed
4 years ago
11
pymolcas location
#8
ramess101
closed
4 years ago
3
Executables in git (and release tarballs)
#7
mbanck
closed
4 years ago
2
python3 support
#6
mbanck
closed
4 years ago
2
No module named sharc.pysharc.interface
#5
abbottjlu
closed
4 years ago
5
update v2.1
#4
markusoppel
closed
4 years ago
0
Fixed Moritz bug
#3
markusoppel
closed
4 years ago
0
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