论文标题
正交约束轨道优化：评估正交多引用状态的最佳轨道的变化
Orthogonally Constrained Orbital Optimization: assessing changes of optimal orbitals for orthogonal multi-reference states
论文作者
论文摘要
分子轨道的选择在构型相互作用计算中是决定性的。在这封信中，对地面和激动国家的民主描述遵循正交约束的轨道优化，以产生特定国家的轨道。该方法忠实地回收了Afour-Electron Hubbard Trimer的激发能量，而州平均计算可能会遗漏价值2.5。该方法强调了对轨道优化的需求，以减少膨胀并达到光谱准确性。
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce state-specific orbitals. The approach faithfully recovers the excitation energy of afour-electron Hubbard trimer, whereas state-average calculations can miss the value by a factor 2.5. The method emphasises the need for orbitals optimizationto reduce expansions and to reach spectroscopic accuracy.
