Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
Pages: 1
Thanks for answering
I could make a script which could be useful to prepare .chg file for sobtop using Mulliken charges generated in Orca. If you want I can share it with you.
Is there any way to include .ini file into bash shell to perform sobtop from any folder?
Thanks
Hello
Is there a way to put Mulliken partial charges generated in Orca into .chg file for sobtop? I would like to compare is there any change in self-assembly depending on charge scheme, Mulliken or RESP.
Thanks in advance
Hello
I'm trying to perform electron-hole analysis via script for several excited states, but it never shows the results for first excited state, while it is nicely done if it is launched separately for the same first excited state. I use Orca 5.0.3. The script is from folder of excitation analysis.
Thanks
The problem was solved due to correct .out file which must be obtained with activated TDA. I apologize.
Hello
It will be possible to include this method from Orca package to electron excitation analysis?
Thanks
Thanks!
Indeed, I could not find this procedure in your manual. Now everything works fine.
I have another question about a script. I was trying to make mine for Multiwfn. Is it possible to generate a file with HOMO and LUMO orbitals without GUI, which I need to close to finish my script? Is there any command for that?
Thanks
Hello
Is there any way to generate ESP images from Orca .gbw or .molden as you showed in your video tutorial?
Thanks
Pages: 1