Welcome to the documentation for ASF!

The Active Space Finder (ASF) is a set of functions for the (semi-)automatic selection of active spaces in molecules to be employed with methods such as CASSCF. Choosing an appropriate set of active orbitals can be a complicated task, which requires a significant amount of expertise. We have set out to develop a tool to make such calculations easier and more accessible to both expert and non-expert users.

Employing early-stage quantum devices, in the so-called Noisy-Intermediate-Scale-Quantum (NISQ) era, for applications in quantum chemistry requires the majority of problems to be reduced to their most important degrees of freedom. The ASF sets out to determine those parts of a molecular system that need to be treated at the most advanced quantum mechanical level.

Contents:

• Overview
• Tutorials
  • 1. Basic active space selection
  • 2 Transition metal system: hexaaqua iron III
  • 3. Utility functions
• Calculation of singlet triplet-splittings of organic diradicals
  • 1 Computational methodology
  • 2 Benchmark list
  • 3 Results from ASF
  • 4 Comparison to result using a minimal active space.
• Code documentation

Indices and tables

• Index
• Module Index
• Search Page