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Molint 1.0: An Application Programming Interface Framework for the Computation of Molecular Integrals and Their First Derivatives for the Density-Fitted Methods
  • Ugur Bozkaya
Ugur Bozkaya
Hacettepe Universitesi
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Abstract

The efficient computation of molecular integrals and their derivatives is a crucial step in molecular property evaluation in modern quantum chemistry. As an integral tensor decomposition technique, the density-fitting (DF) approach becomes a popular tool to reduce the memory and disk requirements for the electron repulsion integrals. In this study, an application programming interface (API) framework, denoted (MFW), for the computation of molecular integrals and their first derivatives, over contracted Gaussian functions, for the density-fitted methods is reported. The MFW is free software and it includes overlap, dipole, kinetic, potential, metric, and 3-index integrals, and their first derivatives. Furthermore, the MFW provides a smooth approach to build the Fock matrix and evaluate analytic gradients for the density-fitted methods. The MFW is a C++/Fortran hybrid code, which can take advantage of shared-memory parallel programming techniques. Our results demonstrate that the MFW is an efficient and user-friendly API for the computation of molecular integrals and their first derivatives.

Peer review status:ACCEPTED

15 Oct 2020Submitted to International Journal of Quantum Chemistry
15 Oct 2020Submission Checks Completed
15 Oct 2020Assigned to Editor
19 Oct 2020Reviewer(s) Assigned
01 Nov 2020Review(s) Completed, Editorial Evaluation Pending
10 Nov 2020Editorial Decision: Revise Major
30 Nov 20201st Revision Received
02 Dec 2020Assigned to Editor
02 Dec 2020Submission Checks Completed
02 Dec 2020Reviewer(s) Assigned
31 Dec 2020Review(s) Completed, Editorial Evaluation Pending
04 Jan 2021Editorial Decision: Revise Minor
05 Jan 20212nd Revision Received
07 Jan 2021Submission Checks Completed
07 Jan 2021Assigned to Editor
07 Jan 2021Reviewer(s) Assigned
11 Jan 2021Review(s) Completed, Editorial Evaluation Pending
12 Jan 2021Editorial Decision: Accept