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37 Open 228 Closed
37 Open 228 Closed
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Issues list

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
2
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 cregen From TOML Input File question Further information is requested
#369 opened Nov 1, 2024 by corinwagen
1
Can't reproduce NCI mode example (CREGEN only leaves one structure) question Further information is requested
#368 opened Oct 31, 2024 by juius
1
Cannot get constrained substructure example to run bug Something isn't working
#367 opened Oct 30, 2024 by jevandezande
1
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
1
CREST 3.0.2 error when using force constant or reference in xtbinput file in constraints bug Something isn't working
#358 opened Oct 9, 2024 by jevandezande
2
[BUG] - QCG Terminates with Backtrace bug Something isn't working
#357 opened Oct 9, 2024 by coltonbh
8
Not parsing flags from toml file question Further information is requested
#353 opened Sep 30, 2024 by adamhorvath99
5
CREST Hessian calculations segfault on diatoms bug Something isn't working
#349 opened Sep 27, 2024 by jevandezande
3
How to set the temperature of --NCI mode question Further information is requested
#347 opened Sep 23, 2024 by Wen-Xuan-Wang
1
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
3
Crest Error: Failed Initial geometry optimization question Further information is requested
#341 opened Sep 13, 2024 by satyabratamaiti
1
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
3
Output "terminated with early" during CREST. Problem? question Further information is requested
#339 opened Sep 10, 2024 by codecollider
2
Getting "Please try other setting manually"
#337 opened Aug 28, 2024 by anand5ky
1
f-in-core in CREST 3.0.1
#334 opened Aug 21, 2024 by corinwagen
2
[MISSING] - Block for solvent
#329 opened Aug 8, 2024 by coltonbh
4
Getting error "Please check your input"
#327 opened Aug 1, 2024 by anand5ky
1
CREST 3.0.1 won't run the published graphene example
#323 opened Jul 19, 2024 by Cobalt-59
1
How to calculate the QCG of mixed solvents?
#319 opened Jul 18, 2024 by zdworld
2
Can not run the examples/expl-4 and expl-9
#317 opened Jul 12, 2024 by zdworld
2
Getting huge memory file crest_rotamer.xyz .
#316 opened Jul 5, 2024 by anand5ky
1
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