![]() University of Nottingham may be monitored as permitted by UK legislation. There are restrictions on the size of a Z-matrix: the maximum number of variables and the maximum number of atoms within a calculation. ![]() You are advised to perform your own checks. Constructing Z-Matrices Description Dummy Atoms Model Builder This section presents a brief overview of traditional Z-matrix descriptions of molecular systems. May still contain software viruses, which could damage your computer system: This message has been checked for viruses but the contents of an attachment Much thanks in advance for any advice/help, I really need to get the final geometry with the correct symmetry as IĪm calculating some atomic properties using these geometries and I need With my z-matrix? Or is there another option that I am missing out on? I get the same message if I try and do the optimisation with hartreeįock (replacing ks,b3lyp with hf). RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST On Fri, Oct 31, 2008, WJ Ding wrote: > I am trying to create the library for the residue which is LYS bonded > (double bond) to an organic molecule with its NZ atom. font with ZMatrix, but am using a much smaller, Matrix specific font. ? The problem occurs in zmatrix.f:zmat_orient The request for symmetry elements X,Y, cannot be honoured One correct way to write its Z matrix is as shown in Figure 6.11. ![]() However, after theįirst displacements are calculated I get the following error:Į(KS-SCF000) / Hartree 0.00000000 -264.87588720 0.00000000 For example, I am sure you know that ethyne is linear. The first energy evaluation works just fine,Īnd the program detects the correct C2V symmetry. Free gift items are subject to change based on availability. Geometry of carbonic acid (H2CO3) with C2V symmetry at theī3LYP/aug-cc-pVDZ level of theory. You are 0.00 away from your next free gift. I feel like I'm probably missing something simple here, but I stillĬan't figure out what I am doing wrong. Sent: Wednesday, Novem6:24:46 AM GMT -05:00 US/Canada Eastern Also, note that the geometry analysis will more readily identify the desired principal axis if you ensure this is defined by the initial two atoms in the z-matrix specification. I tried this optimization with a sto-3g basis and it completed successfully with the desired symmetry. Try something like the example I've included below. The problem is that your z-matrix does not enforce the desired symmetry.
0 Comments
Leave a Reply. |
AuthorWrite something about yourself. No need to be fancy, just an overview. ArchivesCategories |