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CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method.

Daniel S Levine^1,2, Diptarka Hait^1,2, Norm M Tubman³

¹Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation

|February 29, 2020

Summary

This summary is machine-generated.

Accurate quantum chemistry calculations for strongly correlated systems are now feasible for larger systems. Adaptive Sampling Configuration Interaction (ASCI) enables accurate multiconfigurational treatments, overcoming computational cost limitations of the complete active space self-consistent field (CASSCF) method.

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Area of Science:

Quantum Chemistry
Computational Chemistry
Strongly Correlated Systems

Background:

Complete Active Space Self-Consistent Field (CASSCF) is the primary method for strongly correlated systems.
Exact CASSCF is computationally expensive, limiting its application to small systems (approx. 20 electrons/orbitals).

Purpose of the Study:

To extend accurate multiconfigurational treatments to larger systems.
To address the computational cost limitations of exact CASSCF.
To investigate the orbital optimization challenges in approximate CASSCF methods.

Main Methods:

Utilized the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver.
Employed ASCI-SCF for CASSCF-like calculations.
Investigated methods to overcome local minima in orbital optimization.
Applied ASCI-SCF to periacenes and compared with heat-bath CI for an iron porphyrin system.

Main Results:

ASCI enables CASSCF-like calculations in active spaces >50 electrons/orbitals with chemical accuracy.
Demonstrated a practical solution to the orbital optimization problem in selected CI methods.
Showed a lack of polyradical character in moderately sized periacenes.
Performed calculations on an iron porphyrin system with >40 correlated electrons.

Conclusions:

ASCI significantly expands the scope of systems treatable with accurate multiconfigurational methods.
The developed methods provide practical solutions for orbital optimization challenges.
The study validates the applicability of ASCI-SCF for complex chemical systems.