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A general second order complete active space self-consistent-field solver for large-scale systems

Sun, Qiming and Yang, Jun and Chan, Garnet Kin-Lic (2017) A general second order complete active space self-consistent-field solver for large-scale systems. Chemical Physics Letters, 683 . pp. 291-299. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20170127-220834441

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Abstract

We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22, 27) active space and a 3000 AO basis.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.cplett.2017.03.004DOIArticle
http://www.sciencedirect.com/science/article/pii/S0009261417302166PublisherArticle
https://arxiv.org/abs/1610.08394arXivDiscussion Paper
ORCID:
AuthorORCID
Sun, Qiming0000-0003-0528-6186
Yang, Jun0000-0001-8701-9297
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2017 Elsevier B.V. Received 3 January 2017, Accepted 2 March 2017, Available online 4 March 2017. This work was supported by the National Science Foundation through NSF-CHE-1657286. Additional support was provided by NSF-CHE-1650436. Further support for GKC was provided by the Simons Foundation through a Simons Investigatorship.
Funders:
Funding AgencyGrant Number
NSFCHE-1657286
NSFCHE-1650436
Simons FoundationUNSPECIFIED
Subject Keywords:Second order CASSCF; AO-driven; DMRG-CASSCF; Fe(II)-porphine
Record Number:CaltechAUTHORS:20170127-220834441
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170127-220834441
Official Citation:Qiming Sun, Jun Yang, Garnet Kin-Lic Chan, A general second order complete active space self-consistent-field solver for large-scale systems, Chemical Physics Letters, Volume 683, 2017, Pages 291-299, ISSN 0009-2614, http://dx.doi.org/10.1016/j.cplett.2017.03.004. (http://www.sciencedirect.com/science/article/pii/S0009261417302166)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:73808
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:28 Jan 2017 19:40
Last Modified:09 Mar 2020 13:19

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