merzlab/QUICK

Issues

• Uniform electric field support

  #379 opened 3 months ago by agoetz
  0

• Freeze Atoms Positions During Optimization

  #306 opened 10 months ago by RiesBen
  5

• Basis set superposition error?

  #291 opened a year ago by ProkopHapala
  2

• ./runtest after compile finish

  #374 opened 3 months ago by Vincent-2019
  2

• install error: 23.08 with AMD GPU

  #377 opened 4 months ago by c00jsw00
  5

• Geometry optimization fails in multi-GPU version

  #281 opened 2 years ago by Madu86
  6

• Support for F functions is disabled during Transition metal Fe or Co

  #372 opened 6 months ago by shakiralisiddiqui
  1

• CMake cleans all MPI flags before build

  #343 opened 8 months ago by njzjz
  7

• Platinum detected as phosphorus

  #356 opened 8 months ago by thosoo
  1

• Update Amber test script/reference test output files

  #353 opened 8 months ago by Madu86
  2

• Update information

  #331 opened 8 months ago by Madu86
  0

• Unrestricted calculations give wrong results with Intel compiler

  #337 opened 8 months ago by agoetz
  0

• ERI gradient performance issue

  #324 opened 8 months ago by Madu86
  0

• GPU builds (CUDA, MPI+CUDA, HIP, and MPI+HIP) failing with GPU targets enabling `-DUSE_LEGACY_ATOMICS` and f-functions enabled

  #326 opened 8 months ago by ohearnk
  6

• CI tests fail when compiled with OneAPI compilers

  #327 opened 9 months ago by Madu86
  3

• HIP and MPI+HIP builds broken since adding f-function support (PR #312)

  #344 opened 8 months ago by ohearnk
  0

• Add more supported basis sets

  #318 opened 8 months ago by agoetz
  0

• Wrong D and F MO coefficient order in QUICK generated .molden files

  #333 opened 8 months ago by Madu86
  0

• Update opt tests

  #338 opened 8 months ago by agoetz
  1

• Add error trap for UHF/UDFT with F functions

  #330 opened 8 months ago by Madu86
  1

• Add trap for cEW with f functions

  #329 opened 8 months ago by Madu86
  0

• cEW enabled QM/MM seg fault

  #325 opened 8 months ago by Madu86
  0

• OEI performance issue in QM/MM simulations

  #323 opened 8 months ago by Madu86
  0

• Update Fortran MPI support

  #316 opened 9 months ago by agoetz
  3

• Update documentation

  #336 opened 8 months ago by Madu86
  1

• Amber-Quick QM/MM -- QM energies during minimization problem

  #320 opened 9 months ago by fxm200013
  3

• gcc 9.4 compile issue with CUDA

  #311 opened 9 months ago by tobigithub
  6

• Support QUICK_USER_ARCH Ada Lovelace

  #305 opened 9 months ago by euhruska
  0

• Sander + quick --> quick.out file usage

  #302 opened a year ago by avinashkarkada
  1

• QUICK on Perlmutter (NERSC)

  #303 opened a year ago by JorgeG94
  0

• DFT energy of single atom no convergence

  #301 opened a year ago by euhruska
  0

• Printing issue in geometry optimization

  #296 opened a year ago by Madu86
  0

• Facing problem when running QM/MM with SANDER+QUICK

  #293 opened a year ago by satyajitkhatua09
  2

• CUDA version runs but molecules explode during optimization

  #290 opened a year ago by ProkopHapala
  14

• Unable to print hessian matrix and frequencies

  #258 opened 2 years ago by akashpg1996
  6

• Problem with specifying number of optimization cycles

  #280 opened 2 years ago by Madu86
  2

• Improve gradient printout

  #283 opened 2 years ago by agoetz
  5

• request for variable numbers of atoms for QM calculations (in quick_api_module)

  #275 opened 2 years ago by akashpg1996
  8

• unable to generate shared libraries...

  #273 opened 2 years ago by akashpg1996
  7

• Add options for initial guess and refactor SCF convergence algorithms

  #277 opened 2 years ago by agoetz
  0

• Isotope and dispersion correction

  #276 opened 2 years ago by sgervasoni
  1

• GitHub CI tests fail

  #271 opened 2 years ago by Madu86
  0

• Differences in the HF energies for the cc-pVDZ basis set

  #268 opened 2 years ago by q-posev
  4

• How to get electrostatic field at specific points?

  #267 opened 2 years ago by aizvorski
  1

• MP2 documentation

  #266 opened 2 years ago by q-posev
  1

• 6-31+G(d) not working for Zn atoms

  #241 opened 2 years ago by wg12385
  2

• How can MOLDEN and NBO files be generated using QUICK?

  #251 opened 2 years ago by jimkress65
  6

• QUICK compilation fails with DEBUG flag

  #249 opened 2 years ago by Madu86
  2

• Compilation failure with legacy build system

  #243 opened 2 years ago by Madu86
  0

• Printing issue in geometry optimization

  #222 opened 3 years ago by Madu86
  0