Energy Cut off(s) in Gaussian 09 PBC calculations

Click For Summary
SUMMARY

The discussion centers on the use of Gaussian 09 for periodic boundary condition (PBC) calculations in density functional theory (DFT) related to mineral and material processing. The user, Chowdhry, seeks guidance on varying the energy cutoff for PBC calculations, highlighting the importance of k points and energy cutoffs in modeling crystal lattices. A response clarifies that Gaussian 09 employs Gauss-type orbitals instead of plane waves, indicating that energy cutoffs are not applicable in this context.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with Gaussian 09 simulation package
  • Knowledge of periodic boundary conditions (PBC)
  • Basic concepts of k points in crystal lattice modeling
NEXT STEPS
  • Research the implications of using Gauss-type orbitals in computational chemistry
  • Explore the role of k points in DFT calculations
  • Learn about alternative software that utilizes plane wave expansions, such as Quantum ESPRESSO
  • Investigate best practices for modeling crystal lattices in Gaussian 09
USEFUL FOR

PhD students, researchers in computational chemistry, and professionals involved in mineral and material processing who are utilizing Gaussian 09 for DFT calculations.

chowdhry
Messages
3
Reaction score
0
Hello Everyone,

I am a PhD student working in the field of mineral and material processing. One part of my project involves use of DFT calculations to study adsorption of small to mid sized molecules on mineral crystals.

I am using Gaussian 09 simulation package and currently I am in the starting stage of modeling my crystal lattice. I believe that it is always important to mention k points and energy cut offs used in one's calculations and to find the optimum values for both in the start of any such calculations

But I couldn't find how I can vary the cutoff energy for a PBC calculation in Gaussian 09.

If some body can help me in this I would be highly obliged. Also, if anyone know the default energy cut off Gaussian 09 uses please let me know.

Thanks.
Chowdhry
 
Physics news on Phys.org
Gaussian does not use plane waves to expand crystal orbitals, but Gauss-type orbitals. Gauss orbitals do not have energy cutoffs.
 

Similar threads

Graduate How to practically perform first-principles calculations on Li-ion batteries?
  • · Replies 0 ·
Replies
0
Views
2K
Graduate Kirkendall effect: vacancy concentration and pair interaction energy
  • · Replies 1 ·
Replies
1
Views
2K
How to Calculate Ideal Gas State Properties Using Molecular Dynamics?
  • · Replies 2 ·
Replies
2
Views
2K
Graduate 1000 Basis functions limitation - Gaussian 09?
  • · Replies 2 ·
Replies
2
Views
2K
Undergrad How to solve 2nd order TDSE for a Gaussian-kicked harmonic oscillator?
  • · Replies 6 ·
Replies
6
Views
2K
Undergrad Calculate Si cohesive energy using VASP
  • · Replies 1 ·
Replies
1
Views
8K
Graduate Getting Started with CASTEP: Installing & Configuring for DFT Calculations
  • · Replies 6 ·
Replies
6
Views
3K
Graduate Understanding DFT to Calculate Potential Energy of Atoms
  • · Replies 4 ·
Replies
4
Views
6K
Cut-off energy of Be having HCP structure
  • · Replies 3 ·
Replies
3
Views
1K
Calculate the "surface energy" of succesively smaller cubes
  • · Replies 3 ·
Replies
3
Views
3K