Now I'm trying to simulate the UV-Vis spectra using the "VAMP" module in Materials Studio. I found a problem when doing the geometry optimization. For a simple complex, copper hexahydrate ion, due to the Jahn-Teller effect, the two bonds in axial position should be elongated while the VAMP did not give this supposed structure. Does anybody have such experience in geometry optimization using Materials Studio? Other software is also welcomed.
Hello, Jie Zha.
Try to use Spartan. This software is useful for complex geometry optimization.
Dear Jie Zha,
the Material Studio is a large package of several distinct simulation programs. These includes programs for DFT calculations, semi-empirical calculation and molecular mechanics. As I know VAMP performs the semi-empirical treatments. So, it is essential to correctly choose the approximation, because the Jahn-Teller effect occurs due to fine vibronic coupling.
I suggest you to perform the geometry optimization using DFT programs from Material studio:
DMol3 - for DFT calculations both isolated and periodic objects, CASTEP - for periodic DFT calculations using plane waves.
For such simple molecule as [Cu(H2O)6]2+ DMol3 gives result within several seconds on desktop computer. And it is also user-frendly as VAMP is.
The results of DFT geometry could be directly used as input for VAMP.
Dear Jie Zha
the Material Studio is perfect program and if you want to work it must read well ''Help" in the software. The Vamp level is unable to give sufficient results. I suggest you to check the Article in following link and any question you can sent me :https://www.researchgate.net/publication/282452711_Molecular_structure_vibrational_spectroscopic_and_HOMOLUMO_studies_of_some_organotellurium_compounds_by_quantum_chemical_investigations
Article Molecular structure, vibrational spectroscopic and HOMO/LUMO...
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