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Molint 1.0: A framework for the computation of molecular integrals and their derivatives for density‐fitted methods
Author(s) -
Bozkaya Uğur
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26623
Subject(s) - computation , gaussian , computational science , software , dipole , interface (matter) , computer science , code (set theory) , computational chemistry , density matrix , statistical physics , physics , quantum , chemistry , algorithm , quantum mechanics , molecule , programming language , set (abstract data type) , gibbs isotherm
The efficient computation of molecular integrals and their derivatives is a crucial step in molecular property evaluation in modern quantum chemistry. In this study, an application programming interface (API) framework, denoted M olint , for the computation of molecular integrals and their first derivatives, over contracted Gaussian functions, for the density‐fitted methods is reported. The M olint is free software and it includes overlap, dipole, kinetic, potential, 2‐index, and 3‐index integrals, and their first derivatives. Furthermore, the M olint provides a smooth approach to build the Fock matrix and evaluate analytic gradients for the density‐fitted methods. The M olint is a C++/F ortran hybrid code, which can take advantage of shared‐memory parallel programming techniques. Our results demonstrate that the M olint is an efficient and user‐friendly API for the computation of molecular integrals and their first derivatives.