Dear All,
How can I monitor intermediate geometries during geometry optimization task in Dmol3? As far as I know, it only shows the final geometry.
Is there any way to see them?
Thank you so much
Dear Ali,
I suggest to you links and attached files in topics.
- 21. Hybrid Calculations with ONIOM
www.fqt.izt.uam.mx/html/software_fqt/user/node23.html
- SPARTAN 5.1 User's Guide: Chapter 8, Part I - Wavefunction, Inc.
https://www.wavefun.com/support/downloads/.../man_sp5_8.1.ht...
- Rigid and Relaxed Potential Energy Surface Scans (PES Scan) in ...
https://joaquinbarroso.com/2010/04/19/pesscan/
- Geometry Optimization - NWChem
www.nwchem-sw.org/index.php/Geometry_Optimization
Best regards
Dear Mohamed-Mourad,
Thank you very much for your help, but actually I need to monitor the intermediate geometries in Dmol3 program not in Gaussian or other program. I am utilizing Dmol3. I would be appreciate if you could help me in this regard.
Dear Ali,
Here is links and attached files in programing intermediate geometries in Dmol3,
Good luck.
-DMol - Theory and Implementation - IFM
www.ifm.liu.se/compchem/msi/doc/life/.../dmol/2_Theory.html
-Quantum 1 Modules - DMol3--Keyword Descriptions
www.chem.cmu.edu/courses/09-560/.../D_DMol3Keywords.html
-Proceedings of the 2013 International Conference on Material Science ...
https://books.google.dz/books?isbn=1605951250
-Rate Constant Calculation for Thermal Reactions: Methods and ...
https://books.google.dz/books?isbn=1118166116
Best regards
You can check the output file xxx.outmol or looking to the xxx.xsd file in the Materials Studio interface.
We can use the the controls on the animation (under the view tab) toolbar to watch the intermediate geometries. Make sure that the .xtd file is the currently active document.
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