VMD-L Mailing List

From: Ignacio Fernández Galván (jellby_at_yahoo.com)
Date: Wed Sep 30 2009 - 11:57:35 CDT

Hi all,

I see in the release notes of VMD 1.8.7 that it's now possible to plot orbitals from quantum calculations, but I can't find out which quantum programs are supported.

In my work I use mainly Gaussian (98/03) and Molcas, the latter of which can generate files with orbital data for Molden to plot.

In the dropdown list of filetypes in VMD I can only find "molden", but it doesn't read my files, and the plugin notes say it won't read orbitals anyway. Gaussian is only found in the "convert from" submenu, and then only versions 92 and 94 are there, and they don't work on my files either.

I can generate Gaussian "cube" files, either with Gaussian itself or with Molden, but those are pre-calculated grid data, and they won't

So I wonder if this new feature of VMD will be really useful for me.

Thanks,
Ignacio