Metal Element Containing Surface Reaction Analysis

2 Metal Element Containing Surface Reaction Analysis
Taiki Kato Nov. 8, 2018, 5:30 p.m. #67

Dear Prof. Maeda & Laboratory People
I'm struggling to analyze metal element containing surface reaction analysis such as { TiCl4 on TiN }, { EtOH on HfO2 }, { SiH4 on Ru } and so on.
I use GRRM17 which is not feasible PBC surface model.
Then, I use cluster surface model on these metal element containing surfaces.
However, it is difficult for me to converge these surfaces { TiN, HfO2, Ru } SCF calculation by Gaussian.
I also use Materials Studio DMol3 which is easy to converge SCF calculation but not suitable for GRRM.
Please teach me how to converge these SCF calculation by Gaussian or some alternative convergent technology.

  • Re:
    Satoshi Maeda

    Although GRRM17 doesn't contain an interface with DMol3, GRRM17 can be used together with any energy computation code if a user prepare a simple interface script. Please see the following page:

    • Other QM code trial
      Taiki Kato

      Thank you for your kind reply.

      I'll consider the GRRM application trial not only on Gaussian but also on the other QM codes.

      DMol3 doesn't have any analytical hessian calculation method.

      Therefore, I think that DMol3 may be very slow on GRRM.

      And I hope to choice more established way because I'm a biginner on these operations.

      How is the performance of SIESTA (or Turbomole) on cluster model analysis ?

      Will you please teach me SIESTA (or Turbomole) setting manuals ?

      If you know good QM-codes, please give me some advice.

    • Re: Other QM code trial
      Kenichiro Saita

      You can try SIESTA program. Please see the manual page "How to run GRRM with SIESTA."

      NOTE: Though SIESTA 3.2 and older versions are distributed free of charge to only academics, SIESTA 4.0 and later vaesions are released under the terms of the GPL open-source license.

      Turbomole program is also available in GRRM17 (see How to run GRRM with TURBOMOLE) in terms of cluster model analyses. The RI-approximation would be effective in computational time.

      DFT calculations for periodic systems are available in Turbomole (7.2 and later), but current version of GRRM17 binaries does not support the RIPER module of Turbomole. If you use Turbomole (7.2 or later) and its RIPER module, use General interface at your own responsibility.