Is there some code to read, write and modify WFN files

William Tao ywta... at gmail.com
Thu Mar 2 15:09:12 UTC 2017


How about Multiwfn?



在 2015年4月22日星期三 UTC-5上午7:39:14,姚懿写道:
>
> I would like to do a SCF calculation for a system then add some atom 
> without electron into it. So, the number of basis set is not consistent. 
> Would you please point out how to read and write WFN file so that I can 
> make the first SCF WFN file suitable for the latter restart.
>
> Yi
>
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