vibeqc.chemical_core_orbital_count¶
- vibeqc.chemical_core_orbital_count(molecule)[source]¶
Number of chemical-core spatial orbitals for frozen-core CCSD.
Standard noble-gas-core convention per atom: H, He contribute 0; Li..Ne 1 (1s); Na..Ar 5 (+2s2p); K..Kr 9 (+3s3p); Rb..Xe 18 (+3d4s4p); heavier 27. Matches the usual frozen-core counts of molecular correlation codes for main-group chemistry.
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