<![CDATA[Multiwfn forum / Fragment PDOS plot]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=821 Fri, 28 Apr 2023 06:56:33 +0000 FluxBB <![CDATA[Re: Fragment PDOS plot]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3128#p3128 You can use either of them (if calculation levels for both tasks are reasonable)

]]> Fri, 28 Apr 2023 06:56:33 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3128#p3128 <![CDATA[Fragment PDOS plot]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3127#p3127 I am trying to generate a PDOS plot for a molecule of different donor-acceptor units. Which output fch file shall I use for this fragment PDOS ( energy or optimization)? I am using Gaussian to generate the output files.

Thanking you in advance.

]]> Fri, 28 Apr 2023 06:30:57 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=3127#p3127 久久精品国产99久久香蕉