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