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

Levine, Daniel S.; Hait, Diptarka; Tubman, Norm M.; Lehtola, Susi; Whaley, K. Birgitta; Head-Gordon, Martin

doi:10.1021/acs.jctc.9b01255

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

Journal Article · Fri Feb 28 00:00:00 EST 2020 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.9b01255· OSTI ID:1633271

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Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
NASA Ames Research Center (ARC), Moffett Field, Mountain View, CA (United States). Exploration Technology Directorate, Quantum Artificial Intelligence Lab (QuAIL),
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of Helsinki (Finland). Dept. of Chemistry

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. Here, 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 (<1 kcal/mol for relative energies) in active spaces with more than ~50 active electrons in ~50 active orbitals, significantly increasing the sizes of systems amenable to accurate multiconfigurational treatment. The main challenge with using any selected CI-based approximate CASSCF is the orbital optimization problem; they tend to exhibit large numbers of local minima in orbital space due to their lack of invariance to active–active rotations (in addition to the local minima that exist in exact CASSCF). We highlight methods that can avoid spurious local extrema as a practical solution to the orbital optimization problem. We employ ASCI-SCF to demonstrate a lack of polyradical character in moderately sized periacenes with up to 52 correlated electrons and compare against heat-bath CI on an iron porphyrin system with more than 40 correlated electrons.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR). Scientific Discovery through Advanced Computing (SciDAC); National Science Foundation (NSF); National Aeronautics and Space Administration (NASA); US Air Force Office of Scientific Research (AFOSR); Suomen Akatemia (Academy of Finland)

Grant/Contract Number:: AC02-05CH11231; OCI-1053575; F4HBKC4162G001; 311149

OSTI ID:: 1633271

Journal Information:: Journal of Chemical Theory and Computation, Vol. 16, Issue 4; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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optimization
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energy
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Title: CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

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