NuclearElectronic Orbitals with FHIaims
Welcome to this introductory tutorial on how to run NEO (NuclearElectronic Orbital) calculations with FHIaims.
In this tutorial, you will learn how to perform NEO calculations using the FHIaims code for NuclearElectronic Orbital simulations.
All files related to the tutorial, including solutions, can be found at https://gitlab.com/FHIaimsclub/tutorials/NEO.
A current copy of the FHIaims manual can be found at https://aimsgit.rzberlin.mpg.de/aims/FHIaims//jobs/artifacts/master/raw/doc/manual/FHIaims.pdf?job=build.manual.
This tutorial was updated to reflect the state of FHIaims version 240507. This tutorial was prepared by Jianhang Xu.
Objectives
This tutorial introduces how to perform NEO calculations. The following points will be addressed:
 How to run ground state NEODFT calculations for isolated and periodic systems with FHIaims
 How to study quantum dynamics using the RTNEOTDDFT approach.
Prerequisites
Participants of this tutorial should have:
 A sufficiently good understanding of the Unix command line
 An installed FHIaims executable
 Access to a sufficiently powerful computer (a laptop with at least two physical cores should be sufficient for this tutorial)
 An understanding of the basics of running FHIaims
Outline

NEODFT calculations
 NEODFT for Molecule: Ground state of an isolated molecule (FHF^{})
 NEODFT with Periodic Boundary Conditions: Ground state with PBC (Trans Polyacetylene [C_{2}H_{2}]_{n})
 NEODFT for Geometry Optimization: Structural optimization (H_{2}O)

RTNEOTDDFT calculations
 RTNEOTDDFT: Excitedstate proton transfer in ohydroxybenzaldehyde
Useful links
 The current FHIaims manual
 The tutorial for the Basics of Running FHIaims
 The tutorial for Running RTTDDFT with FHIaims
 All files related to the tutorial, including solutions.