RISMiCal: A Software Package to Perform Fast RISM/3D-RISM Calculations.

Solvent plays an essential role in a variety of chemical, physical, andbiological processes that occur in the solution phase. The referenceinteraction site model (RISM) and its three-dimensional extension (3D-RISM)serve as powerful computational tools for modeling solvation effects inchemical reactions, biological functions, and structure formations. We presentthe RISM integrated calculator (RISMiCal) program package, which is based onRISM and 3D-RISM theories with fast GPU code. RISMiCal has been developed as anintegrated RISM/3D-RISM program that has interfaces with external programs suchas Gaussian16, GAMESS, and Tinker. Fast 3D-RISM programs for single- andmulti-GPU codes written in CUDA would enhance the availability of these hybridmethods because they require the performance of many computationally expensive3D-RISM calculations. We expect that our package can be widely applied forchemical and biological processes in solvent. The RISMiCal package is availableat https://rismical-dev.github.io.