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

姚懿 yao... at gmail.com
Wed Apr 22 18:57:32 CEST 2015


I found it.

In version 2.6, there is a tool named RestartTool in the tools folder can 
do it.

Yi

On Wednesday, April 22, 2015 at 8:39:14 AM UTC-4, 姚懿 wrote:
>
> 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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