just as you posted this answer I looked if VMD was still installed and it was ... but the renderer doesn't work ... so I stopped this project again very fast
That reminds me - Gerald Knizia's group has made another viewer, iboview (iboview.org), that uses some fancy OpenGL stuff that my OEM video card doesn't like very much
ok ... the error is about something else ... "Sorry, this program does not support Cartesian basis functions. Please use a spherical harmonic basis (e.g. def2-* or cc-pVnZ bases)"
Avogadro has also another funny thing ... I drop my first molden file in it, then there are all thos atoms missing. When I throw in another molden file it crashes ^^
it does a good job until somewhat around 80-90% and that it's enough
I used SMILES only fr conformational searches with RDKit
no ... I couldn't think of a better name ... and my usual name could be found to easy throughout the web so I needed something new to be at least some sort of anonymous }:->
I have always big concerns about what I say and I don't like to be wrong. So I don't give my name that easy away that it doesn't make me feel awkward too fast and too easy.
it's awkward enough to be wrong ... xD
then not the whole internet has to know about who was wrong in detail
@Brian I got some orbitals out of a cube file with VMD now :)
but with molden files there seems to be a longer way to go, because there are - as you mentioned it before - several misunderstandings between the programming groups that let their programs write molden files
Anyway, @PH13 i've found this list prntscr.com/7skczw/direct in some lecture notes but I don't want to read all of those so I was wondering if there was one in particular that you could recommend
@Hippalectryon @Hippalectryon I actually gained the best understanding of group theory as pertains to chemistry from the section on it in Wilson, Decius & Cross
@Hippalectryon For more detailed applications, though, I would recommend either Harris & Bertolucci or Bishop. I haven't had to apply group theory too much, though, so YMMV.
Mmk -- yeah, I'd do WD&C for understanding of the symmetry operations and groups themselves, and Harris & Bertolucci for insight into how group theory is useful.
visualization reappeared today. It was previously deleted after this meta discussion. Should we remove it again, or perhaps merge it with software?
The Periodic Table
The Periodic Table