WebMO PRO Lite License

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farid
Posts: 5
Joined: Sun May 16, 2021 2:11 pm
Full Name: Mohd Farid Ismail
Organization: Universiti Putra Malaysia
Subdiscipline: Computational Chemistry

WebMO PRO Lite License

Post by farid »

Essentially the WebMO Basic with all the visualization features for a single user. All the server stuffs are not needed. Just a single computer with multiple cores. I think there's a gap in orbital/wave property visualization software that can be filled by this type of license. Molden is the most feature rich, free software for orbital/wave property visualization, but it's not easy to achieve a certain task with the software. GaussView is not free and expensive too. I can't think of any other software that is straight forward to use to visualize orbital/wave property. Most require multiple conversion from one format to another.

jwk
Posts: 21
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: WebMO PRO Lite License

Post by jwk »

check out Multiwfn. Using the output of Gaussian or other QM programs it calculates and displays many orbitals, surfaces, etc. It has a rather crude user interface, but the graphical results can be nice. I have published multiwfn graphics in J. Phys. Chem.

farid
Posts: 5
Joined: Sun May 16, 2021 2:11 pm
Full Name: Mohd Farid Ismail
Organization: Universiti Putra Malaysia
Subdiscipline: Computational Chemistry

Re: WebMO PRO Lite License

Post by farid »

Thanks. I did look at MultiWfn, but found it was quite difficult to use. Mainly I had difficulties with certain type of files that the other QM programs must produce for loading in MultiWfn. With WebMO, which can directly open the output of the other QM programs, in theory, this can performed easier.

Of course MultiWfn also has a lot of plots and properties that it can evaluate, so it will be tall task to for WebMO or any other program to replace. I'm hoping to use the simple orbital plotting function of WebMO to get the basic orbitals plot like HOMO/LUMO, ESP, Dual-descriptor.

jwk
Posts: 21
Joined: Sat Jun 20, 2020 3:37 am
Full Name: John Keller
Organization: University of Alaska Fairbanks
Subdiscipline: Chemistry

Re: WebMO PRO Lite License

Post by jwk »

Run an MO job in Gaussian (#N B3LYP/6-31G(d,p) SP GFINPUT POP=FULL) on a server or on your machine , then upload the output.log to the WebMO Demo site. You can then see all MOs and ESP.

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