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Issues list

Nvidia compiler: Gly12 input reading fails bug Something isn't working
#49 opened Jan 23, 2021 by merzlab
@Madu86
Improve CMake build system enhancement New feature or request
#155 opened Mar 14, 2021 by agoetz
Implement saving and reading density matrix enhancement New feature or request
#189 opened Mar 30, 2021 by Madu86
@Madu86
Add options for initial guess and refactor SCF convergence algorithms Code cleanup Code cleanup or refactoring enhancement New feature or request
#277 opened Feb 10, 2023 by agoetz
@agoetz @Madu86
Printing issue in geometry optimization bug Something isn't working
#296 opened Sep 18, 2023 by Madu86
@akhilshajan
DFT energy of single atom no convergence
#301 opened Nov 30, 2023 by euhruska
QUICK on Perlmutter (NERSC)
#303 opened Jan 3, 2024 by JorgeG94
HIP and MPI+HIP builds broken since adding f-function support (PR #312)
#344 opened Mar 16, 2024 by ohearnk
1
@ohearnk
Uniform electric field support enhancement New feature or request
#379 opened Aug 28, 2024 by agoetz
SAD guess files for first row transition metals missing for some basis sets enhancement New feature or request
#385 opened Nov 13, 2024 by agoetz
@agoetz @akhilshajan
How to interprete QUICK results
#386 opened Nov 19, 2024 by medchemunipr
TDDFT (UV/VIS) will be supported by QUICK ? enhancement New feature or request question Further information is requested
#25 opened Oct 14, 2020 by c00jsw00
1
Write essential information into formats readable by visualizers enhancement New feature or request
#195 opened May 17, 2021 by Madu86
@Madu86
1
Release QUICK binaries for serial, MPI and CUDA enhancement New feature or request
#211 opened Sep 30, 2021 by tobigithub
1
MP2 documentation
#266 opened Oct 21, 2022 by q-posev
1
How to get electrostatic field at specific points? enhancement New feature or request
#267 opened Oct 29, 2022 by aizvorski
1
Isotope and dispersion correction enhancement New feature or request
#276 opened Jan 16, 2023 by sgervasoni
@akhilshajan
1
Update documentation enhancement New feature or request
#336 opened Mar 12, 2024 by Madu86
@agoetz @ohearnk
@Madu86 @akhilshajan
1
How to enable restart/resume option. Complete documentation?
#387 opened Nov 22, 2024 by crtag
1
Significant HF energy difference for some molecules bug Something isn't working
#131 opened Mar 7, 2021 by Madu86
@Altaimorin @Madu86
2
Update CMake CUDA config bug Something isn't working enhancement New feature or request
#175 opened Mar 19, 2021 by agoetz
@agoetz @vwcruzeiro @Madu86
2
Basis set superposition error? enhancement New feature or request
#291 opened Jul 11, 2023 by ProkopHapala
2
Facing problem when running QM/MM with SANDER+QUICK
#293 opened Jul 19, 2023 by satyajitkhatua09
2
Allowing for specification of atomic quadrature size from input enhancement New feature or request
#13 opened Jul 6, 2020 by wavefunction91
3
Update Fortran MPI support Code cleanup Code cleanup or refactoring
#316 opened Feb 29, 2024 by agoetz
1
@agoetz @ohearnk
3
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