ITADN
GQCG/GQCP/Issues

LAO UHF uncertainty in larger basis sets

#1090Openemielvb 创建于 2025-10-08
bug
E
emielvbcommented
**Describe the bug** GQCP's UHF on H2 diverts compared to implementations of @ThiboVE and @emielvb in larger basis sets. The implementations match in STO-3G and 6-31G, and always for zero magnetic field strength. In 6-31G**, implementations increasingly divert as the magnetic field strength increases. **To Reproduce** Steps to reproduce the behavior. **Expected behavior** A clear and concise description of what you expected to happen. **Screenshots and logs** If applicable, add screenshots or logs containing warnings and errors to help explain your problem. **Additional context** - Note that GQCP has only been benchmarked on ChronusQ in 6-31G, specifically on H2O. (See [gqcp/tests/data](https://github.com/GQCG/GQCP/tree/c82658a74b02f62aa772b081560a5fa853085cd2/gqcp/tests/data) )
3 条评论