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

• 'Variational optimized basis orbitals for biological molecules'

  T. Ozaki and H. Kino, J. Chem. Phys. 121, 10879 (2004).

• Auxiliary Material

  T. Ozaki and H. Kino, EPAPS Document No. E-JCPSA6-121-301439.

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/.

a tar file of optimized PAOs


which contains the following PAO files:



• Hopt.pao

  For all hydrogen atoms

• CoptC.pao

  For cationic carbon atoms in -COOH, -COO-, and -CON

• CoptA.pao

  For anionic carbon atoms in hydrogen rich carbons such as -CH3, -CH3N0S1, and -CH2-

• CoptN.pao

  For neutral carbon atoms except for above listed carbon atoms

• Nopt.pao

  For neutral nitrogen atoms

• NoptNH3.pao

  For nitrogen atom in -NH3+

• Oopt.pao

  For all oxygen atoms

• Popt.pao

  For all phosphorus atoms

• Sopt.pao

  For all sulfur atoms

• Naopt.pao

  For cationic sodium atoms





Copyright of the database

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.



Contributors

T. Ozaki at AIST-RICS
H. Kino at NIMS