How can I find out the % of metal character and % of ligand character in a particular MO of a metal complex?I have done a few NBO calculation but It only gives the bonding composition.
You can use Multiwfn (http://multiwfn.codeplex.com) to obtain composition of MOs. Multiwfn supports a lot of methods to derive orbital composition, see Section 3.10 of the Multiwfn manual for introduction and Section 4.8 for examples. Since your aim is simply to obtain atom and fragment contribution to MOs, I suggest using Becke or Hirshfeld method.
Actually I am not easy with Multiwfn. So will you please suggest me how to estimate the composition in a very easy way, preferably from gaussian data.
Hello,
it is easy with AOmix:http://www.sg-chem.net/AOMix-package-light.zip
the AOMix software manual:www.sg-chem.net/aomix/AOMix-manual.pdf
it is very easy with QMforge: http://qmforge.sourceforge.net/
a free version is in :http://sourceforge.net/projects/qmforge/
I have this AOMix software and manual also but I dont know how to use the software. I have try a few times also read the manual but still unable to find out the answer of my question. It will be very helpful if you mention some tutorial of this software.
hello,
The contribution.rar folder contains three files: H2O.inp and H2O.out, The GAMESS input and output, respectively. And fragments2.exe is a demonstration movie, can show you how to find out the MO composition in a H2O molecule with QMForge program.
yes, But this version is free :http://sourceforge.net/projects/qmforge/
http://garr.dl.sourceforge.net/project/qmforge/qmforge/QMForge-11Mar27/QMForge-11Mar27.zip
Thank you Abdelghani, thank you very much. But negative % contribution of the fragment, What does it mean ?
"Basis sets with very diffuse functions (such as 6-311+G*) may cause these problems".
For more information can be read AOMix Manual (page 81):
http://www.sg-chem.net/aomix/AOMix-manual.pdf
Hello,
you can also use this approach: first, split your system in fragments as described in this part of the G09 manual, http://www.gaussian.com/g_tech/g_ur/m_molspec.htm , and then run a single-point calculations using the keyword pop=(orbitals). In the output, you will get the % composition of several HOMOs and LUMOs. Hope this is helpful, too.
Best regards,
Aleksey.
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