Comments (1)
marvinfriede
commented on June 20, 2024
For "b97d", the name is missing in the code. This is a bug. However, this is already fixed in the latest commit. If you cannot compile the code from source, you can specify the B97D parameters directly.
dftd4 --param 1.0000 1.69460052 0.28904684 4.13407323 coords.xyzBoth names for CAM-B3LYP are also available in the latest commit, but not yet in version 3.6.0.
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Related Issues (20)
- Build fails: meson-python: error: The dftd4 package is split between purelib and platlib: 'purelib/dftd4/__init__.py' and 'platlib/dftd4/_libdftd4.cpython-39.so', a "pure: false" argument may be missing in meson.build. It is recommended to set it in "import('python').find_installation()" HOT 1
- The 3.6.0 release isn't on PYPI HOT 4
- Failed to build VASP 6.2.1 with DFT-D4 3.6.0 using ifort 2023.1.0 HOT 2
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- Segfault when structure is large HOT 4
- Segfault when above ~700 atoms using ASE HOT 5
- Add r2SCAN-3c and wB97X-3c parameters HOT 3
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- Non-zero D4 interaction energy in dissociation limit HOT 7
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- Changes from older version of dftd4 HOT 1
- Duplicate `-qopenmp` flag in dftd4.pc file. HOT 4
- Inquiry on Fortran Compiler Version Matching Requirements for Building Vasp with dftd4 Support. HOT 1
- About the `Skipped` testing examples. HOT 1
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