正则系综SA-CASSCF策略求解非绝热态多于绝热态的问题：单次甲基菁的荷键共振
Canonical-ensemble SA-CASSCF strategy for problems with more diabatic than adiabatic states: Charge-bond resonance in monomethine cyanines
摘要：
本文评述了态平均完备活性空间自洽场波函数中经典几率理论的基本结果。有人建议，一个典型的（玻尔兹曼）加权方案使自洽条件不变的配置变换，局部作用的平衡SA-CASSCF合奏的支持。这是说明了一个完整的活性空间价键（CASVB）分析的低能量电子态的单甲川花菁染料。
英文摘要：
This paper reviews basic results from a theory of the classical probabilities in state-averaged complete active space self-consistent field wave functions. It is proposed that a canonical (Boltzmann) weighting scheme makes the self-consistency condition invariant with respect to configurational transformations that act locally on the support of the equilibrated SA-CASSCF ensemble. This is illustrated with a complete active space valence-bond (CASVB) analysis of low-energy electronic states in a monomethine cyanine dye.
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