<![CDATA[Multiwfn forum / Multiwfn- Energy decomposition analysis]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=702 Wed, 24 Aug 2022 09:32:10 +0000 FluxBB <![CDATA[Re: Multiwfn- Energy decomposition analysis]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2663#p2663 Please remove extralinks=l608 when performing optimization. It should be used only when you perform single point calculation based on optimized geometry.

]]> Wed, 24 Aug 2022 09:32:10 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2663#p2663 <![CDATA[Re: Multiwfn- Energy decomposition analysis]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2662#p2662 Thankyou sir.
Now, we are trying to perform Shubin Liu's energy decomposition analysis using multiwfn 3.7 package. For this purpose, we have optimized the structure by including the keyword extralinks=l608 using Gaussian09W software. In the multiwfn when we input the path of the output file as per the instruction the multiwfn.exe tab closes automatically without displaying the energy values.
Kindly guide us to solve the issue.

]]> Wed, 24 Aug 2022 04:26:21 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2662#p2662 <![CDATA[Re: Multiwfn- Energy decomposition analysis]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2635#p2635 Please check Section 4.21.1 of manual, there are detailed steps

]]> Wed, 17 Aug 2022 02:11:06 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2635#p2635 <![CDATA[Multiwfn- Energy decomposition analysis]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2634#p2634 Dear sir/Madam

    We are attempting to perform energy decomposition analysis using multiwfn 3.7 software and for this purpose, we are in need of mollist.txt file as per Multiwfn directions. Therefore, kindly guide us to create mollist.txt file.

Thank you

]]> Tue, 16 Aug 2022 15:49:30 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=2634#p2634 久久精品国产99久久香蕉