Database of PAOs optimized for biological molecules

The database of optimized pseudo atomic orbitals (PAO) for biological molecules which could be used for an input data of program package, OpenMX, as basis functions. The optimized basis functions have been generated by an orbital optimization method. The details in the construction of the optimized PAOs and its transferability can be found in If you want to use these data in the program package, OpenMX, then copy the following PAO files to the directory, openmx*.*/DFT_DATA/PAO/.