New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementation

DOI10.1016/S0010-4655(00)00195-8zbMath0978.65120MaRDI QIDQ5932759

No author found.

Publication date: 7 February 2002

Published in: Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

chemical shiftscomputational scalabilitygauge-invariant-atomic-orbital methodGaussian integral transformsHartree-Fock self-consistent field theoryparallel implementationRys quadrature numerical integration method

Mathematics Subject Classification ID

Special integral transforms (Legendre, Hilbert, etc.) (44A15) Yang-Mills and other gauge theories in quantum field theory (81T13) Parallel numerical computation (65Y05) Numerical methods for integral transforms (65R10)

Uses Software

• NWChem

Cites Work

• High performance computational chemistry: An overview of NWChem a distributed parallel application

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