Difference between revisions of "Mod:Hunt Research Group:sigma hole multiwfn"
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| − | + | To find the Vs,max and Vs,min values of a molecule, you need a .fchk or a .wfn file. | |
| + | |||
| + | * Open Multiwfn and either drag and drop the file into its window or write its name with complete path and press Enter. | ||
| + | * Then write option 12 (Quantitative analysis of molecular surface) and press Enter. | ||
| + | * Then write 0 (Start analysis now!). It will do the calculation and display another menu. | ||
| + | * To export the results as a text file, write 1 (Export surface extrema as surfanalysis.txt in current folder) and press Enter. It will export the results as surfaceanalysis.txt in Multiwfn folder. | ||
| + | * Now if you press 0 (View molecular structure, surface minima and maxima), it will show you the minima and maxima in a Graphical window. Here you can check the box "Maximum Label" and see the numbers at each maxima. You can see the energy values against those numbers in Multiwfn window or the surfaceanalysis.txt file. | ||
Latest revision as of 23:59, 1 November 2024
To find the Vs,max and Vs,min values of a molecule, you need a .fchk or a .wfn file.
- Open Multiwfn and either drag and drop the file into its window or write its name with complete path and press Enter.
- Then write option 12 (Quantitative analysis of molecular surface) and press Enter.
- Then write 0 (Start analysis now!). It will do the calculation and display another menu.
- To export the results as a text file, write 1 (Export surface extrema as surfanalysis.txt in current folder) and press Enter. It will export the results as surfaceanalysis.txt in Multiwfn folder.
- Now if you press 0 (View molecular structure, surface minima and maxima), it will show you the minima and maxima in a Graphical window. Here you can check the box "Maximum Label" and see the numbers at each maxima. You can see the energy values against those numbers in Multiwfn window or the surfaceanalysis.txt file.
