用密度泛函理论计算和多组态自洽场计算验证两种碱金属卤化物体系的精确电子激发
Accurate electronic excitations for two alkali-halide systems obtained by density-functional theory and verified by multi-configuration self-consistent field calculations
摘要：
在$Δ$自洽场框架中使用密度泛函理论，得到了NaCl和LiCl的基态和两个最低电子激发态。用多组态自洽场方法得到了相同的态，验证了该方法的准确性。计算的地面和激发势能面之间的整体良好的协议说有希望的计算简单的$Δ$自洽场方法。
英文摘要：
Use of density-functional theory in a $Δ$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration self-consistent field method to obtain the same states. The overall good agreement between the calculated ground and excited potential-energy surfaces speaks promising for the computationally simple $Δ$self-consistent field method.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
