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/.
T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).
T. Ozaki and H. Kino, EPAPS Document No. E-JCPSA6-121-301439.
which contains the following PAO files:
For all hydrogen atoms
For cationic carbon atoms in -COOH, -COO-, and -CON
For anionic carbon atoms in hydrogen rich carbons such as -CH3, -CH3N0S1, and -CH2-
For neutral carbon atoms except for above listed carbon atoms
For neutral nitrogen atoms
For nitrogen atom in -NH3+
For all oxygen atoms
For all phosphorus atoms
For all sulfur atoms
For cationic sodium atoms
The distribution of these data follows the constitution of the
GNU General Public Licence.
Moreover, authors possess the copyright of the database.
We cannot offer any warranty on these data. However, if you report
problems on these data to us, we will cooperate and work well
as much as possible together with you to remove the problem.
T. Ozaki at AIST-RICS
H. Kino at NIMS