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CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU Lesser General Public License v3.0
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Issue with J scaling and Decoupled NMR Spectra
#53
ph283804
opened
1 month ago
0
NMR chemical shift caluclations fail with ORCA and default settings
#52
PeteGierth
opened
2 months ago
0
Adding more conformers from CREST and restarting
#51
asmusod
closed
4 months ago
1
Part2 - optimization / optimization not converged / optimization crashed
#50
C-unelma
opened
1 year ago
1
seg fault during tutorial
#49
camattelaer
closed
1 year ago
2
Potential ANMR issue - J scaling (-cscal)
#48
chem001
opened
1 year ago
0
EPR mode
#47
jouteurestaque
opened
1 year ago
0
how to not use XTB optimizer
#46
jouteurestaque
closed
1 year ago
1
GNF2 for censo
#45
jouteurestaque
closed
1 year ago
1
TS ensembles
#44
marcostrasto
opened
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#43
lgtm-com[bot]
closed
1 year ago
0
CENSO CONSTRAINT via the censo-orca-editable does not work
#42
jouteurestaque
closed
1 year ago
4
CENSO constraint
#41
jouteurestaque
closed
1 year ago
1
Abs. Entropy Calculation
#40
amrhamedp
closed
1 year ago
1
<< Requiered package to calculate NMR >>
#39
icamps
closed
1 year ago
2
in between optimization cycle
#38
jouteurestaque
closed
1 year ago
2
Optimisation throttling
#37
andre-cloud
opened
1 year ago
0
Calculating 13C and 1H spectra without 13C-1H coupling
#36
andysardjan
closed
1 year ago
2
Crash at Part 4 of CENSO calculations
#35
MartinRJDagleish
closed
1 year ago
4
ERROR with the SHARK of orca when calling large basis
#34
jouteurestaque
opened
1 year ago
1
calling some functions add automatically d4
#33
jouteurestaque
closed
1 year ago
2
Added maxoptcycles configuration to .censorc.
#32
MtoLStoN
opened
2 years ago
1
Changing Orca SCF settings for Part1 amd Part2 computations
#31
ankur56
opened
2 years ago
4
Ancopt charge documentation
#30
fabothch
opened
2 years ago
0
Wrong charge and spin for ancopt in part 2
#29
froze-jameel
opened
2 years ago
2
CENSO optimization crash
#28
froze-jameel
closed
1 year ago
6
Crash calculation
#27
andre-cloud
closed
1 year ago
6
Freeze coordinates
#26
andre-cloud
opened
2 years ago
2
Encoding error with Python 3.10
#25
awvwgk
opened
2 years ago
1
Add license files
#24
awvwgk
closed
2 years ago
0
Devel
#23
fabothch
closed
2 years ago
2
Devel
#22
fabothch
closed
2 years ago
1
Error using Orca 5.0.1
#21
attiliocn
closed
2 years ago
3
fix missing newline in xtb-driver orcapath
#20
fabothch
closed
2 years ago
0
part2 problem
#19
javialra97
closed
2 years ago
1
orca5
#18
fabothch
closed
2 years ago
1
CENSO fails on water molecule
#17
myshevchuk
closed
2 years ago
2
vp fix and optimization error communication
#16
fabothch
closed
2 years ago
0
improved solvent handling
#15
fabothch
closed
2 years ago
0
CENSO
#14
fabothch
closed
3 years ago
2
Gibbs free energy at different temperatures
#13
chemistza
closed
2 years ago
3
devel
#12
fabothch
closed
3 years ago
2
Issue on SCF convergence in CENSO
#11
jungsdao
closed
3 years ago
10
symmetry in G_mRRHO
#10
fabothch
closed
3 years ago
0
cleanup includes amat.tmp files
#9
fabothch
closed
3 years ago
0
improvements based on LGTM suggestions
#8
fabothch
closed
3 years ago
1
Default argument mutation
#7
awvwgk
closed
3 years ago
1
README update
#6
fabothch
closed
3 years ago
0
Devel fabian
#5
fabothch
closed
3 years ago
0
Devel fabian
#4
fabothch
closed
3 years ago
0
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