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Issues: crest-lab/crest
Intel MKL ERROR: Parameter 6 was incorrect on entry to DLASWP
#285
opened Apr 15, 2024 by
moabe84
Open
25
Inconsitent implicit solvation between tblite and xtb
#312
opened Jun 13, 2024 by
FrancescoTalotta
Open
9
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Extreme ensemble-trimming by QCG results in a single output structure
question
Further information is requested
#374
opened Nov 13, 2024 by
Physopholy
(De)Protonate leads to deleted .CHRG file
wontfix
This will not be worked on
#373
opened Nov 12, 2024 by
hoelzerC
unable to run QCG example 2 with version 3.0.2
bug
Something isn't working
#371
opened Nov 7, 2024 by
matsumuraf
Unsure How To Call Further information is requested
cregen
From TOML Input File
question
#369
opened Nov 1, 2024 by
corinwagen
Can't reproduce NCI mode example (CREGEN only leaves one structure)
question
Further information is requested
#368
opened Oct 31, 2024 by
juius
Cannot get constrained substructure example to run
bug
Something isn't working
#367
opened Oct 30, 2024 by
jevandezande
Using QCG on protein solvation
question
Further information is requested
#365
opened Oct 28, 2024 by
lynn-gu
Unexpected Fortran runtime error associated with legacy algos
question
Further information is requested
#364
opened Oct 24, 2024 by
adamhorvath99
CREST 3.0.2 error when using Something isn't working
force constant
or reference
in xtbinput file in constraints
bug
#358
opened Oct 9, 2024 by
jevandezande
[BUG] - QCG Terminates with Backtrace
bug
Something isn't working
#357
opened Oct 9, 2024 by
coltonbh
Not parsing flags from toml file
question
Further information is requested
#353
opened Sep 30, 2024 by
adamhorvath99
CREST Hessian calculations segfault on diatoms
bug
Something isn't working
#349
opened Sep 27, 2024 by
jevandezande
How to set the temperature of --NCI mode
question
Further information is requested
#347
opened Sep 23, 2024 by
Wen-Xuan-Wang
QCG calculations in explicit chloroform solvent
question
Further information is requested
wontfix
This will not be worked on
#342
opened Sep 16, 2024 by
moabe84
Crest Error: Failed Initial geometry optimization
question
Further information is requested
#341
opened Sep 13, 2024 by
satyabratamaiti
Getting error "forrtl: severe (24): end-of-file during read, unit -129 ..."
question
Further information is requested
#340
opened Sep 11, 2024 by
scarlet-f
Output "terminated with early" during CREST. Problem?
question
Further information is requested
#339
opened Sep 10, 2024 by
codecollider
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