<![CDATA[Multiwfn forum / Using .fchk files for TrESP analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=1561 The most recent posts in Using .fchk files for TrESP analysis. Mon, 02 Dec 2024 14:28:30 +0000 FluxBB <![CDATA[Re: Using .fchk files for TrESP analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4732#p4732

This depends on how to use Multiwfn. If you follows "Skill 1: Accelerating calculation of TrEsp by making use of cubegen utility" in Section 4.A.9 of Multiwfn manual, then you can use .fch/fchk as input file of Multiwfn, as shown in the manual (this example utilized cubegen, but it is not absolutely necessary)

dummy@example.com (sobereva) Mon, 02 Dec 2024 14:28:30 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4732#p4732
<![CDATA[Using .fchk files for TrESP analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4731#p4731

Hi,

The manual specifies the use of .wfn files for calculating the TrESP following electronic structure calculations using Gaussian, however, is it possible to just use .fchk files and still get meaningful results? The Multiwfn program does not reject the use of .fchk files for this calculation but wanted to check if this is permitted?

Thanks

dummy@example.com (tward2) Mon, 02 Dec 2024 13:54:54 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4731#p4731
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