Multiwfn forum

gottlib

Member

Registered: 2019-10-24

Posts: 6

Orca ESP

Hello
Is there any way to generate ESP images from Orca .gbw or .molden as you showed in your video tutorial?

Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Orca ESP

You can directly use .molden as input file for performing ESP analysis. Please check Section 2.6 of Multiwfn manual on the choice of input file, any supported file format containing wavefunction information can be used for ESP analysis, such as .wfn, .wfx, .fch, .molden and so on.

If you want to make Multiwfn directly load .gbw file, you must set "orca_2mklpath" in settings.ini to actual path of orca_2mklpath executable file. In this case when Multiwfn loads a .gbw file, the orca_2mklpath will be automatically invoked to convert the .gbw to .molden.

By the way, if you machine has Gaussian, it is best to let Multiwfn make use of cubegen utility to significantly speed up ESP analysis. What you need to do is setting "cubegenpath" in settings.ini to actual path of cubegen. Then, load .molden file into Multiwfn and use subfunction 2 of main function 100 to convert it to .fch format. Then reboot Multiwfn, load the .fch file, in this case, when performing analyses related to ESP, the cubegen will be automatically employed for calculating ESP values. This point has been detailedly mentioned in Section 5.7 of Multiwfn manual.

gottlib

Member

Registered: 2019-10-24

Posts: 6

Re: Orca ESP

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Orca ESP

I don't know what is "a file" you referred to. If you need cube file of HOMO and LUMO, you do not need GUI, you can use subfunction 3 of main function 200 to generate a batch of cube files corresponding to different orbitals. However, if you need graphical file of HOMO and LUMO, using GUI is usually unavoidable; after all, at least you need to use GUI to adjust viewing angle (If you believe this point is not important, you can use main function 5 to generate grid data of orbital wavefunction for specific orbital, then at the post-process menu, you can directly choose option 1 to save graphical file of isosurface map)