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