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grimme-lab
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xtb_docs
https://xtb-docs.readthedocs.io/en/latest/
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No density file is written with --spinpol option
#117
zilviuz
opened
5 months ago
2
Fix option in compilation instructions
#116
jakobandersen
closed
6 months ago
0
Update geometry table from mctc-lib supported files
#115
awvwgk
opened
7 months ago
0
GFN-FF output files
#114
Albkat
closed
7 months ago
0
MAINT: Minor typo
#113
HaoZeke
closed
7 months ago
0
add total energy
#112
Albkat
closed
7 months ago
1
updated qcxms docs
#111
gorges97
closed
8 months ago
0
fixed typo in requirements file
#110
gorges97
closed
9 months ago
0
update from sphinx-panels to sphinx-design
#109
gorges97
closed
9 months ago
0
updated from deprecated sphinx-panel package to sphinx-design package
#108
gorges97
closed
9 months ago
0
Initial documentation of spGFNn-xTB
#107
haneug
closed
9 months ago
0
Update requirements.txt to be version independent
#106
Albkat
closed
9 months ago
0
clarify --chrg for ONIOM
#105
Albkat
closed
9 months ago
0
Update xtb_docking.rst
#104
cplett
closed
9 months ago
0
Issue with installing xtb locally
#103
ayanchem
opened
10 months ago
0
Plotting IR spectra
#102
danieleveclani
opened
10 months ago
0
xtbdocs DIPRO
#101
demonic-daisy
closed
10 months ago
0
update the content of tarball
#100
Albkat
closed
10 months ago
0
Update ONIOM
#99
Albkat
closed
10 months ago
0
add description of mdrestart
#98
Albkat
closed
11 months ago
0
Update xtb_thermo.rst
#97
goxeq
closed
9 months ago
0
MD restart indicator
#96
Albkat
closed
1 year ago
0
aISS example check
#95
joegair
opened
1 year ago
0
UHF in xtb
#94
WentongZhou
opened
1 year ago
0
Explanation for charges
#93
Albkat
closed
1 year ago
0
ONIOM page
#92
Albkat
closed
1 year ago
0
Update aISS documentation
#91
cplett
closed
1 year ago
0
updated QCxMS manual
#90
gorges97
closed
1 year ago
0
Adding aISS citation
#89
cplett
closed
1 year ago
0
Modified/removed CREST files to activate URL redirect
#88
pprcht
closed
1 year ago
0
IR submodule description
#86
demonic-daisy
closed
1 year ago
0
Update default for QCG frequency calculations
#85
cplett
closed
1 year ago
0
Correcting a typo in the aISS manual
#84
cplett
closed
1 year ago
0
Update QCG manual for aISS use.
#83
cplett
closed
1 year ago
0
Update of the QCG Instruction
#82
cplett
closed
1 year ago
0
Including an Instruction on how to use the aISS algorithm
#81
cplett
closed
1 year ago
0
corrected plotms descriptions
#80
JayTheDog
closed
1 year ago
0
QCxMS v.5.2.0 update
#79
JayTheDog
closed
1 year ago
0
About excluding constrained atoms in the RMSD atom list in MTD
#78
SebastianWellig
opened
2 years ago
0
fixed typo in xcontrol
#77
jbstueckrath
closed
2 years ago
0
Indexing in constrain file
#76
andre-cloud
opened
2 years ago
1
Addressed compilation error: double energy was not defined.
#75
pultar
closed
2 years ago
2
Updates EI setting informations
#74
JayTheDog
closed
2 years ago
0
Adds SCINE wrapper to the community page
#73
steinmig
closed
2 years ago
0
Add post on DFTB+ 21.2 with xTB support
#72
awvwgk
closed
2 years ago
0
Fixing Typos
#71
cplett
closed
2 years ago
0
Docs for QCG
#70
cplett
closed
2 years ago
0
add pyvibms support
#69
smutao
closed
2 years ago
0
Fix GFN-FF wrtopo docs, methionine.xyz can be copied now
#68
Thomas3R
closed
2 years ago
0
Add wrtopo flag to GFN-FF docs
#67
Thomas3R
closed
2 years ago
0
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