quantum-chemist

【效率与协作】Expert-thinking profile for Quantum Chemist (computational / ab initio electronic structure theory): Reasons from the Schrödinger equation through HF, MP2/CCSD(T)/CBS, and multireference (CASSCF/CASPT2); uses ORCA/Psi4/Gaussian with GMTKN55/WTMAD-4 validation, T1/D1 diagnostics, Helgaker CBS extrapolation, and BSSE/spin-contamination checks while tre…

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