Posts by jvelasbe9

jvelasbe9 · Multiwfn and wavefunction analysis

Hello:

I have two main questions:

a). How can I calculate the minumum and maximun critical points of the electrostatic potential?

I have used:

2. Topology analisys.
11 Delete results and reselect real space function, current: 8

and then I used option 2-6 to find the critical points.

¿Is this the correct procediment to find the ESP critical points?

I have used all the tips on the manual to find all critical points, but the Poincare-Hopf relationship verification is still -11.

b) How can I plot the MEP 3D surfaces? I want to find qualitatively the critical points by varying the isovalues of the MEP surfaces.

Thank you in advance,

jvelasbe9 · Multiwfn and wavefunction analysis

Hello:

Thanks for your reply.

I have installed libxm4 and libmotif-common.

In the bashrc file I have set:

export Multiwfnpath=/home/juandi/Escritorio/Multiwfn_3.8_dev_bin_Linux
export PATH=$PATH:/home/juandi/Escritorio/Multiwfn_3.8_dev_bin_Linux

Then, I run the "chmod +x /home/juandi/Escritorio/Multiwfn_3.6_bin_Linux/Multiwfn" comand.

Now, ¿which part of the settins.ini file I have to modify to be able to boot up Multiwfn?

Thank you in advance.

jvelasbe9 · Multiwfn and wavefunction analysis

Hello:

I'm trying to install Multiwfn in Ubuntu 20.04.2 LTS;

-When I use the "sudo apt-get install libmotif4" command it says that the package is indisposable. It suggest to me the following packages:

libxm4 libuil4 libmrm4 libmotif-common

Which one of these works well whit Multiwfn?

-I have modified the bashrc file with;

export KMP_STACKSIZE=200M
ulimit -s unlimited
export Multiwfnpath=/sob/Multiwfn_3.6_bin_Linux
export PATH=$PATH:/sob/Multiwfn_3.6_bin_Linux

but when I run the "chmod +x /sob/Multiwfn_3.6_bin_Linux/Multiwfn" command it says that the file or path does not exist.

How I can solve that?

Thank you in advance.

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