gaussian

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