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Published September 1, 2017 | Submitted
Journal Article Open

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

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.

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.

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Created:
August 21, 2023
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October 24, 2023