Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics.

• Tác giả: Nicholas F Chilton, Jakob K Staab, Toby R C Thompson
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 60778

Tóm tắt

The linear vibronic coupling (LVC) model is an approach for approximating how a molecular Hamiltonian changes in response to small changes in molecular geometry. The LVC framework thus has the ability to approximate molecular Hamiltonians at low computational expense but with quality approaching multiconfigurational