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

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

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ∼20 electrons in ∼20 orbitals due to exponential growth in the computational cost. We sho...

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Veröffentlicht in:Journal of chemical theory and computation 2020-04, Vol.16 (4), p.2340-2354
Hauptverfasser: Levine, Daniel S, Hait, Diptarka, Tubman, Norm M, Lehtola, Susi, Whaley, K. Birgitta, Head-Gordon, Martin
Format: Artikel
Sprache:eng
Schlagworte:
Adaptive sampling
Configuration interaction
Correlation
determinants
electron correlation
Electrons
energy
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Minima
Optimization
Orbitals
Self consistent fields
wave function
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Zusammenfassung:The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ∼20 electrons in ∼20 orbitals due to exponential growth in the computational cost. We show that employing the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver in the active space allows CASSCF-like calculations within chemical accuracy (
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.9b01255