CCL: chemcraft, cubegen and density

 Sent to CCL by: "Jim Kress" [ccl_nospam|a|kressworks.com]
 Chemcraft (and most other programs that render molecular density) only
 render the density for an isosurface of a specific value.  In Chemcraft you
 can change the value of the isosurface you wish to visualize, use the Style
 function to make it transparent and then hit the "Keep this surface"
 button.
 Then, change the Contour value to a different value, use the Style function
 to make it a different color, and then "Keep this surface".  You can
 do this
 for as many surfaces as you want.  However, the graphics of your system will
 become overwhelmed after more than 10 isosurfaces (at least for larger (>20
 atoms) systems.
 Good luck.
 You might also want to try OpenDX.  It does true 3D rendering (not just
 isosurfaces) but it's a pain in the ass to learn.
 Jim
 > -----Original Message-----
 > From: owner-chemistry+ccl_nospam==kressworks.com]*[ccl.net
 > [mailto:owner-chemistry+ccl_nospam==kressworks.com]*[ccl.net]
 > On Behalf Of Madi madi7sk]^[gmail.com
 > Sent: Sunday, April 12, 2009 4:52 PM
 > To: Kress, Jim
 > Subject: CCL: chemcraft, cubegen and density
 >
 >
 > Sent to CCL by: Madi [madi7sk]*[gmail.com] Hi David,
 >
 > It says "Electron density from Total SCF Density" on the left
 > work area.
 > Is there a command line that i need to use during the making
 > of cube file to get "electron density from spin"?. I tried
 > changing the contour value to 0.0008. the blob gets much
 > bigger. when I go to higher contour values, size of the blobs
 > become smaller. The blob stays in single colour though.
 > There are other parameters such as values range and scale.
 > Are there appropriate settings for those that i need to use?
 >
 > Thank you for your help
 > Madi
 >
 > On Sun, Apr 12, 2009 at 2:22 PM, Close, David M.
 > CLOSED##mail.etsu.edu <owner-chemistry+/-ccl.net> wrote:
 > >
 > > Sent to CCL by: "Close, David M." [CLOSED(0)mail.etsu.edu]
 > > Madi:
 > >  When you open the .cube file, does a work area appear on
 > the left that says "Electron Density from Spin" ?  If so,
 > move down to the choice "Show Isosurface, and then click on
 > the "Both Signed" option to the right.  You still may not
 see
 > what you want because the Contour Value is too big.  Click on
 > the Contour Value to make it below say 0.0008, and you should
 > see positive and negative spin densities.
 > >  Regards, Dave Close.
 > >
 > > -----Original Message-----
 > >> From: owner-chemistry+closed==etsu.edu**ccl.net
 > >> [mailto:owner-chemistry+closed==etsu.edu**ccl.net] On
 > Behalf Of Madi
 > >> madi7sk _ gmail.com
 > > Sent: Saturday, April 11, 2009 11:38 AM
 > > To: Close, David M.
 > > Subject: CCL: chemcraft, cubegen and density
 > >
 > >
 > > Sent to CCL by: Madi [madi7sk-.-gmail.com] Hi All I am
 > sorry about not
 > > wording the question properly.
 > > I meant to ask how to see regions of high and low electron
 > densities.
 > > Right now i am able to see only one colored blob on the molecule.
 > >
 > > Thanks
 > > madi
 > > On Sat, Apr 11, 2009 at 9:53 AM, Madhavan Narayanan
 > > madi7sk_._gmail.com <owner-chemistry[#]ccl.net> wrote:
 > >>
 > >> Sent to CCL by: "Madhavan  Narayanan" [madi7sk *
 gmail.com] Hi,
 > >>
 > >> I converted my check point file to .fchk and then to .cube.
 > >> Then I tried opening it in chemcraft. When I opened it to
 > view the electron density, I see only atoms with positive
 > density. How do I get it to show me both positive and
 > negative regions? I am very new to this and would appreciate any help.
 > >>
 > >> Thank you
 > >> Madi
 > >>
 > >>
 > >>
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