Organic Molecule On Crystal...
Posted: Mon Oct 15, 2012 11:49 am
Hi everyone,
Im trying to do a calculation of an organic molecule on crystal (MoO3), but I don't know what is wrong in my system, because my first step was optimize the crystal of MoO3, then I've trying put in the molecule under the crystal, with 2.5 A of distance, but the calculation is wrong, I don't know how I can do it.... Could someone help me with the different steps?.... Please send me the information to rezorva@gmail.com or here, because I've spent two week trying to do it, but finally nothing...
Im trying to do a calculation of an organic molecule on crystal (MoO3), but I don't know what is wrong in my system, because my first step was optimize the crystal of MoO3, then I've trying put in the molecule under the crystal, with 2.5 A of distance, but the calculation is wrong, I don't know how I can do it.... Could someone help me with the different steps?.... Please send me the information to rezorva@gmail.com or here, because I've spent two week trying to do it, but finally nothing...