Abstract
ProteinDF is a density functional program, which is designed to perform molecular orbital calculations on large bio-molecules such as proteins. In ProteinDF, the standard Gaussian basis sets and the resolution of identity method are employed and it is implemented using the object oriented program language, C++. In this study, we report that we have succeeded in the implementation of the B3LYP in ProteinDF. The B3LYP is one of the most reliable density functionals and more accurate electronic structure calculations on proteins become available. In this paper, we report details of our program implementation stressing the program tuning and parallelization, followed by some pilot calculations.
