On Wed, 2009-10-28 at 16:55 +0100, Lorenzo Paulatto wrote: > In data 28 ottobre 2009 alle ore 16:49:42, saqib javaid > <javaid at ipcms.u-strasbg.fr> ha scritto: > > i found that > > inter atomic distances are the same as in SCF input file, but origin for > > plotting has changed. I hope i am clear enough this time... > > Dear Saqib, > it does not come from the Gaussian file, but from XCrysDen itself, which > translates all the atoms inside the primitive unit cell. If you want all > the atoms in they original positions follow the menu Displa -> Unit of > repetition -> translational asymmetric unit.
To add to this comment, which raises two issues: (1) if your system is periodic (i.e. crystal or surface), use XSF file instead of gaussian cube file as to have the possibility to use/generate periodic images (2) if your system is a molecule "in the box", put the molecule in the center of the box, as this will avoid the "translational" problem discussed above. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
