SAPT0 Energy Decomposition for the Water Dimer¶
- Task ID:
chemistry.sapt_water_dimer - Domain:
chemistry - Subdomain:
electronic_structure - Status:
test - Tags:
sapt,intermolecular,water_dimer,hartree_fock,electronic_structure,perturbation_theory,hydrogen_bonding,pyscf,antisymmetrization,cphf
Public Summary¶
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Example B1 Prompt Excerpt¶
# SAPT0 Energy Decomposition for the Water Dimer (Full Algorithm)
## Goal
Implement Symmetry-Adapted Perturbation Theory at zeroth order (**SAPT0**)
and apply it to the water dimer to decompose the intermolecular interaction
energy into four physically meaningful components:
1. **E_elst** — first-order electrostatics (E_elst^(10))
2. **E_exch** — first-order exchange repulsion (E_exch^(10) in the S² approximation)
3. **E_ind** — second-order induction (E_ind^(20),resp + E_exch–ind^(20),resp)
Notes¶
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