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Issues list

Allowing for specification of atomic quadrature size from input enhancement New feature or request
#13 opened Jul 6, 2020 by wavefunction91
3
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
Nvidia compiler: Gly12 input reading fails bug Something isn't working
#49 opened Jan 23, 2021 by merzlab
@Madu86
Significant HF energy difference for some molecules bug Something isn't working
#131 opened Mar 7, 2021 by Madu86
@Altaimorin @Madu86
2
Improve CMake build system enhancement New feature or request
#155 opened Mar 14, 2021 by agoetz
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
Implement saving and reading density matrix enhancement New feature or request
#189 opened Mar 30, 2021 by Madu86
@Madu86
Write essential information into formats readable by visualizers enhancement New feature or request
#195 opened May 17, 2021 by Madu86
@Madu86
1
Light and Shadow in a Windows port with CUDA support (using MSVC and Intel Fortran)
#198 opened Jun 27, 2021 by MSoegtropIMC
4
does QUICK support dummy atoms? enhancement New feature or request
#202 opened Aug 4, 2021 by jjlex
16
Release QUICK binaries for serial, MPI and CUDA enhancement New feature or request
#211 opened Sep 30, 2021 by tobigithub
1
Unable to print hessian matrix and frequencies
#258 opened Sep 17, 2022 by akashpg1996
@akhilshajan
6
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
request for variable numbers of atoms for QM calculations (in quick_api_module) enhancement New feature or request
#275 opened Dec 11, 2022 by akashpg1996
8
Isotope and dispersion correction enhancement New feature or request
#276 opened Jan 16, 2023 by sgervasoni
@akhilshajan
1
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
Geometry optimization fails in multi-GPU version bug Something isn't working
#281 opened Feb 19, 2023 by Madu86
@akhilshajan
6
Improve gradient printout enhancement New feature or request
#283 opened Feb 20, 2023 by agoetz
1
@agoetz @Madu86 @akhilshajan
5
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
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
Freeze Atoms Positions During Optimization enhancement New feature or request
#306 opened Jan 31, 2024 by RiesBen
@akhilshajan
5
ProTip! Updated in the last three days: updated:>2025-01-05.