Fix issue when using elements with ECP in def2-tzvp - #50
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When the base Psi4 install doesn't include ecpint and you use optavc with an element that has an ecp in the def2-tzvp basis, it would fail even though we don't calculate any integrals. Instead, the sap_helfem_small basis is defined for all elements without an ecp. It also only contains a single contracted s-orbital, so perhaps not the best for real calculations.
MitchLahm
approved these changes
Aug 19, 2026
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When the base Psi4 install doesn't include ecpint and you use optavc with an element that has an ecp in the def2-tzvp basis, it would fail even though we don't calculate any integrals. Instead, the sap_helfem_small basis is defined for all elements without an ecp. It also only contains a single contracted s-orbital, so perhaps not the best for real calculations.