Comments (2)
@vwcruzeiro This requires standalone quick to have program_error.sh
and dacdif
scripts. Is it possible to keep them as standalone tools in QUICK_HOME/tools directory? Or are there any other dependencies?
from quick.
I think you can copy these files to a folder for GitHub, and then set AMBERHOME to this folder only inside GitHub.
from quick.
Related Issues (20)
- Compilation failure with legacy build system
- QUICK compilation fails with DEBUG flag HOT 2
- How can MOLDEN and NBO files be generated using QUICK? HOT 6
- Unable to print hessian matrix and frequencies HOT 6
- MP2 documentation HOT 1
- How to get electrostatic field at specific points? HOT 1
- Differences in the HF energies for the cc-pVDZ basis set HOT 4
- GitHub CI tests fail
- unable to generate shared libraries... HOT 7
- request for variable numbers of atoms for QM calculations (in quick_api_module) HOT 8
- Isotope and dispersion correction HOT 1
- Add options for initial guess and refactor SCF convergence algorithms
- Problem with specifying number of optimization cycles HOT 2
- Geometry optimization fails in multi-GPU version HOT 5
- Improve gradient printout HOT 5
- CUDA version runs but molecules explode during optimization HOT 14
- Basis set superposition error? HOT 1
- Facing problem when running QM/MM with SANDER+QUICK HOT 2
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from quick.