发布时间 : 星期六 文章gaussian更新完毕开始阅读
Note:for post-HF, strongly recommend using .wfn file.
Use .fch as input file ,function 10
In the figure: the dashed line highlights the position of HOMO and each discrete line corresponds to a molecular orbital
Common operaion: define fragment(PDOS), set the X range 2. Electron density difference
Input A+B.wfn A.wfn, B.wfn.
It should be paid attention that by default, Gaussian always puts input orientation to standard orientation, which would make inconsistent with the A+B. Thus, we had better specify “nosymm” keyword Function 5 sub function 0