libreta is a highly-efficient molecular integral evaluation code library. Here, we demonstrate that libreta is not only able to accelerate integral evaluation in ab initio calculations, but also has the potential to boost specific electronic structure calculation tasks!
Multiwfn: accelerating the electrostatic potential evaluation
Multiwfn is the state-of-the-art wavefunction analysis tool for computational chemists. It supports almost all of the wavefunction analysis methods. Some examples involving the electrostatic potential (ESP) evaluation are fitting of restrained ESP (RESP) and quantitative analysis of ESP surface. In previous versions of Multiwfn, the ESP evaluation codes are very slow thus for large molecules, it has to call some third-party codes to make calculations feasible. Now, the integral evaluation codes in libreta have been thoroughly optimized for the purpose of ESP evaluation and are integrated into Multiwfn.
The performance of libreta is excellent. For a system of 18-annulene with def2-TZVP basis set (1062 primitive GTOs), the RESP calculation by libreta is almost 40 times faster than the old version of Multiwfn! For more number of cores, it even outperforms some very powerful thrid-party programs!