Hi, I've been asked a question by one of my Theoretical Chemistry colleagues concerning Chime displays of orbitals. I couldn't answer it, so I wondered if any of you might know the answer: ------
I am trying to display molecular orbitals using the new version of chime (2.6). For the moment, Chime only seems to be willing to display the positive lobe of the orbital. More generally, I have not worked out how to set the contour level so as to be able to adjust display of very "compact" and more diffuse orbitals. The Chime tutorial pages are not being much help.
How I'm doing it: The structure is in an .xyz file. The molecular orbitals are encoded as Gaussian cube files. I have the following script commands: embed width=400 height=390 src="mo.xyz" bgcolor=black load surface gaussian mo_orb.dat orbital I've tried various things similar to: set gaussian contour -0.05 color list orbital red blue But with no success. -------------------- Regards, ----------------------------------------------------------------------------- Dr Paul May, School of Chemistry, University of Bristol, UK tel: +44 (0)117 928-9927, fax: +44 (0)117 925-1295 <mailto:paul.may@bris.ac.uk> Home URL: <http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm> Molecule of the Month: <http://www.bristol.ac.uk/Depts/Chemistry/MOTM/motm.htm> "If at first you don't succeed, call it Version 1.0" ------------------------------------------------------------------------------ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)