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

feihu liu liufe... at gmail.com
Mon Mar 13 10:13:53 CET 2017


When I use the Multiwfn program to read the WFN file got by cp2k, it exit 
immediately ("*.RESTART.wfn") or  hint there's no 
orbital("*.RESTART.wfn.bak-1"). So I think they may be not compatible. 

在 2017年3月2日星期四 UTC+8下午11:09:12,William Tao写道:
>
> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20170313/f8091416/attachment.html>


More information about the CP2K-user mailing list