ITADN
GQCG/GQCP/Issues

Feature - LAO gradient evaluation at point in space

#1083Pull Requestemielvb 创建于 2025-04-18
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emielvbcommented
**Short description** Add functionality to evaluate the gradient of a london atomic orbital in a point in space. **Related issues** #1081 **To do** - [ ] implement gradient of LAO inside LondonCartesianGTO - [ ] benchmark with PySCF data (for zero-field reference)
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