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/content/aip/journal/jcp/143/23/10.1063/1.4938169
2015-12-16
2016-10-01

Abstract

We present a new, very efficient semi-numerical approach for the computation of state-specific nuclear gradients of a generic state-averaged multi-configuration self consistent field wavefunction. Our approach eliminates the costly coupled-perturbed multi-configuration Hartree-Fock step as well as the associated integral transformation stage. The details of the implementation within the Firefly quantum chemistry package are discussed and several sample applications are given. The new approach is routinely applicable to geometryoptimization of molecular systems with 1000+ basis functions using a standalone multi-core workstation.

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