Comments (3)
Thanks for reporting this. Currently, this is not possible, unfortunately.
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At least for DFTB based models the inclusion of generalized Born is straight-forward without much additional runtime cost. For PCM I couldn't implement it in a way that it doesn't result in a significant increase in runtime yet.
from sparrow.
Has this been implemented in Sparrow?
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Related Issues (20)
- Clang complaints about potential C++ ABI mismatch HOT 2
- Python is not imported if tests are disabled HOT 2
- Zero exit code on failure HOT 3
- Tests fail with clang 12 HOT 1
- Running PM6-D3H4 or DFTB-D3(BJ) HOT 2
- Support PM7 HOT 1
- DFT-D4 dispersion correction
- installation in github actions HOT 2
- Verbosity setting when running in python HOT 2
- Problem with Python Bingins HOT 13
- How I can run geometry optimization? HOT 1
- The thermochemistry results does not appear in python HOT 2
- When F is involved, is it currently impossible to do TD-DFT calculations involving triplet energy operations? HOT 1
- make failed because of multiple errors HOT 16
- Sparrow Build Failure due to unlinked yaml-cpp HOT 4
- Compile notes HOT 5
- Memory-demanding compilation HOT 2
- Compilation fails with GCC 11 HOT 2
- Build Python bindings against existing sparrow installation HOT 8
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