Subject: Molecular Orbitals: is it possible to visualise contour plots by an ARBITRARY plane??

From: "Wong Kin Yiu (cflo)" <[email-masked]>
Date: Thu, 3 Aug 2000 17:29:58 +0800 (HKT)

Dear CCLers:

    Recently, I have downloaded two free molecular modeling softwares. One
is gOpenMol [1], another is MOLDEN [2]. Though both could visualise
molecular orbitals with contour plots by a cutplane, it seems I could not
rotate the plane arbitrarily with respect to the molecule. The plane is just
x-y plane, y-z plane or x-z plane of the system. I could not change its
orientation, such as the plane formed by any three atoms. Does anybody have
used either of these softwares to visualise contour plots by an arbitrary
plane? If so, would you mind teaching me how to do so? Thank you.

    Besides, are there other visualising softwares (either free or
comercial) could rotate the cutplane arbitrarily, such as GaussView [3] or
Chem3D [4]? Thanks in advance for any information about it.

    Anyway, I have tried another approach to rotate the plane. Since I
generated molecular orbitals by Gaussian [5] with keyword CUBE, so I have
tried whether I could transform the CUBE data to a new coordinate system
such that the orientations of cutplane is the one I wanted. However, after
reading the user's reference, I still do not understand the 'structure' of
CUBE data files. What I could do so far is only transform the positions of
atoms, the orbital values could not be transformed successfully. Does anyone
could help me to transform the CUBE data to a new coordinate system? Again,
thanks in advance.

    Finally, I will summarise any useful information to share with other
colleagues.

References:
[1]    http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
[2]    http://www.caos.kun.nl/~schaft/molden/molden.html
[3]    http://www.gaussian.com/gvbroc.htm
[4]    http://products.camsoft.com/chem3d/
[5]    http://www.gaussian.com

Best regards,
Kiniu