Related Issues (20)
- Codes using `factorial2` function HOT 2
- [BUG] Fails evaluating density of open shell systems HOT 4
- [REQUEST] Gbasis Documentation website HOT 10
- [REQUEST]Gbasis functionality/features jupyter notebooks HOT 1
- Automatic differentiation to calculate derivatives HOT 4
- [BUG] Computing ESP Using Density Matrix Expressed w.r.t. MOs HOT 6
- Evauation of angular momentum in GBasis vs. Libcint bindings HOT 8
- [BUG] Test doesn't assert or fails when fixed (Diff Operator Integrals and Moment integral) HOT 3
- [BUG] Python 3.9, Python 3.10 nan result on test_compute_differential_operator_integrals_multiarray HOT 2
- [BUG] Old website HOT 4
- Covert note.pdf to scientific documentation HOT 2
- [REQUEST] Be Very Clear about Units
- [BUG] Inconsistent contractions between gbasis inner workings and iodata wrapper? HOT 6
- GSoC 2024: Improve Performance Using Screening HOT 4
- [BUG] Typos in documentation & parser.py HOT 1
- [QUESTION] Asymmetric overlap correctness HOT 2
- [REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian
- [BUG] electron_repulsion_integral yields different values for bases generated via from_pyscf and gbasis.parsers.make_contractions HOT 4
- [REQUEST] Consist Method Names
- [REQUEST] Make lincint wrapper more flexible HOT 6
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