Comments (1)
See https://github.com/theochem/gbasis/blob/master/gbasis/parsers.py, #69, and #71.
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Related Issues (20)
- [REQUEST] Calculation of density matrices, and spin density matrices HOT 4
- [REQUEST] Support interface to C++ integral libraries HOT 2
- [REQUEST] Merging coord_type into GeneralizedContractionShell
- [BUG] Transforms are computed in `construct_array_mix` methods when they are not needed HOT 1
- [REQUEST] Utility for computing AO <-> MO transformation matrices HOT 1
- [DOCS] Wrappers documentation needs an update
- [BUG] Negative Electron Density Values HOT 1
- [BUG] Base class `BaseTwoIndexSymmetric` in base_two_symm.py can not deal with mix cartesian/spherical coord_types HOT 2
- [BUG] Big memory usage for density evaluation HOT 4
- [REQUEST] Supporting alternative orders for spherical orbitals HOT 4
- [REQUEST] Spherically-averaged atomic densities and derivatives HOT 3
- Update PyPI
- Citing HOT 1
- Support for effective core potentials (ECPs)
- [REQUEST] Derivative of electron repulsion. HOT 6
- Codes using `factorial2` function HOT 2
- Bad iodata support HOT 5
- Travis doesn't test coverage of wrappers module HOT 1
- [BUG] Discrepancy with HORTON's cart-sph transformation matrix HOT 6
- [REQUEST] Speedup gradient & hessian computation HOT 1
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