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#1 Re: Quantum Chemistry » Theoretical antioxidant activity » 2023-07-18 04:50:54

electron transfer enthalpy gaussian information

#2 Quantum Chemistry » Theoretical antioxidant activity » 2023-07-18 04:22:37

nsantos
Replies: 2

I'm calculating the enthalpy value of the hydrogen atom and the hydrogen proton, but I'm having trouble getting the enthalpy value from the electron value in hydrogen. The calculations are being done via DFT, I would like to know if anyone has an opinion on how to obtain this value?

#3 Re: Multiwfn and wavefunction analysis » installing Multifn on Ubuntu 20.04.2 LTS » 2022-10-21 14:10:18

$ export Multiwfnpath=/home/downloads/Multiwfn_3.8_dev_bin_Linux
$ export PATH=$PATH:/home/downloads/Multiwfn_3.8_dev_bin_Linux
$ chmod +x /home/downloads/Multiwfn_3.8_dev_bin_Linux
chmod: cannot access '/home/downloads/Multiwfn_3.8_dev_bin_Linux': No such file or directory

I also downloaded MultiWFn_3.8_dev_bin_Linux.zip

The same happened

#4 Re: Multiwfn and wavefunction analysis » installing Multifn on Ubuntu 20.04.2 LTS » 2022-10-21 13:49:00

Hello

I'm trying to install MultiWFn

~$ sudo apt-get install libmotif-common
Reading package lists... Done
Building dependency tree... Done
Reading state information... Done
libmotif-common is already the newest version (2.3.8-3).
0 upgraded, 0 newly installed, 0 to remove and 27 not upgraded.

I have installed libxm4 and libmotif-common

In the bashrc file I have set:

$ export Multiwfnpath=/home/downloads/Multiwfn_3.8_dev_src_Linux
$ export PATH=$PATH:/home/downloads/Multiwfn_3.8_src_Linux
$ chmod +x /home/downloads/Multiwfn_3.8_dev_src_Linux
chmod: cannot access '/home/downloads/Multiwfn_3.8_dev_src_Linux': No such file or directory

However, I don't know which procedure I did wrong.

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