<![CDATA[Multiwfn forum / Calculating deformation density without Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=738 Thu, 10 Nov 2022 01:29:30 +0000 FluxBB <![CDATA[Re: Calculating deformation density without Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2820#p2820 Hello,

Gaussian is not absolutely needed. However, currently Multiwfn can only automatically invoke Gaussian to compute atomic wavefunction files and properly sphericalize them, see Section 3.7.2 of Multiwfn manual for details. Perhaps ORCA will be supported in the future versions.

If you are using other quantum chemistry programs, you need to manually generate the sphericalized atomic wavefunction files one by one, and use custom operation feature of Multiwfn to plot electron deformation density.

Best,

Tian

]]>
Thu, 10 Nov 2022 01:29:30 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2820#p2820
<![CDATA[Calculating deformation density without Gaussian]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2818#p2818 Hello,

I'm trying to calculate the electron deformation density.

From what I saw in the document (4.4.7), Multiwfn needs to invoke Gassuan to perform the analysis (for calculating the single-electron density, I presume). I am wondering if it is possible to use other quantum chemistry software, e.g. Gamess-US, to do the same calculation?

Thanks in advance.

]]>
Wed, 09 Nov 2022 15:00:55 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2818#p2818
久久精品国产99久久香蕉