标题: CDA分析求助 [打印本页] 作者Author: zhifanfan 时间: 2025-1-9 14:14 标题: CDA分析求助 各位老师好，我在做CDA分析时，使用的是Gaussian分析的波函数文件，报错提示：Warning: The coordinate of the fragments deviates from the complex distinctly! The result may be fully meaningless. Ple
ase check input files of your quantum chemistry code to make the coordinate of the fragments fully consistent with the complex. If you are a Gaussian user, please do not forget to add "nosymm" to avoid automatically translating and rotating the system to standard orientation Press ENTER button to continue，分析过程参考716博文，166博文，体系按照顺序建模，组合体的输入文件拆分成两个个体作为输入文件，不知道问什么会报错，同时分析结果也存在问题，转移电子：
========== Extended Charge decomposition analysis (ECDA) ==========
Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment 1: 2104.9361% 57.5451%
Occupied, virtual orbitals of fragment 2: 1409.2038% 57.6828%
Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment 1: 3664.2146% 11683.2908%
Occupied, virtual orbitals of fragment 2: 2038.3870% 3645.4902%
PL( 1) + CT( 1-> 2) = 73.2843 PL( 1) + CT( 2-> 1) = 1.1509
PL( 2) + CT( 1-> 2) = 1.1537 PL( 2) + CT( 2-> 1) = 40.7677
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) = 72.1334