Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 244

How to draw HOMO and LUMO isosurfaces

Dear Tian,

Please suppose one wants to generate the "cub" files of "HOMO" or "LUMO" for a given molecular system using Multiwfn so that, later, draw a high quality "state-of-art" isosurfaces using "cub filename" command in VMD. Could you please let me know how the cub file of a desirable molecular energy level should be generated by Multiwfn.
The GaussView, itself, is able to save cub files but these cub files are not read by the "cub filename" command in VMD. Indeed, isosurfaces are not shown!

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: How to draw HOMO and LUMO isosurfaces

Dear Saeed,

Using subfunction "3 Generate cube file for multiple orbital wavefunctions" in main function 200 of Multiwfn

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: How to draw HOMO and LUMO isosurfaces

Dear Tian,

Your kind attention is highly and warmly appreciated, MY NICE FRIEND.

It seems your so nice and powerful "cub" script has been written in such a manner which is only able to draw cub files only generated by Multiwfn. And, this is way the GaussView generated cub files do not work with this script. Is it true?

Sincerely yours,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: How to draw HOMO and LUMO isosurfaces

If you refer to the script in http://sobereva.com/483, the script is fully general, it can plot any .cub file

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: How to draw HOMO and LUMO isosurfaces

Thank you very very much.

Saeed