Questions tagged [basis-sets]
For questions about the usage and construction of electronic structure basis sets.
2
questions with no upvoted or accepted answers
3
votes
0
answers
58
views
How to choose the orientation of basis functions in a Gaussian calculation?
I am trying to run a g09 calculation for a D5h symmetric molecule using the HF/LANL2DZ level of theory. The molecule is pentagonal planar in geometry, and I would like to visualize the canonical ...
3
votes
0
answers
144
views
Help with Mathematica for optimizing a Gaussian basis set for a hydrogen atom in a magnetic field
This is a follow-up to my previous question: Optimal Gaussian basis set for hydrogen atom in magnetic field
Brief description of the problem
I would like to find the ground and excited states of the ...