Quantum Chemistry Lab at KNU

Unfortunately the definition of MO(Molecular Orbitals) depends on the particular program. Therefore , the MO format of PySCF is different from that of GAMESS. For example, in the case of Carbon atom with 6-31G* basis set, we need to rearrange the sequence of AO for each MO coefficients as # For the Second Row atoms with the 6-31G* basis set case # # We should transform the Second Row Elemenents as # # PySCF  -->   GAMESS #   1s   -->     1s #   2s   -->     2s #   3s   -->     2px #   2px  -->     2py #   2py  -->     2pz #   2pz  -->     3s #   3px  -->     3px #   3py  -->     3py #   3pz  -->     3pz #   3dxx -->     3dxx #   3dxy -->     3dyy #   3dxz -->     3dzz #   3dyy -->     3dxy #   3dyz -->     3dxz #   3dzz -->     3dyz # This post will show you how to  1) perform PySCF calculation to obtain MO 2) transform the MO into GAMESS format 3) write the GAMESS formatted MO into $VEC format of GAMESS

The method is taken from J. Chem. Phys. 150, 164103 (2019); https://doi.org/10.1063/1.5090303. 1. Installation Download source files from the Supp. Information of the paper. sudo python3 setup.py install 2. It was installed by python3, the /usr/bin/python should point to python3. Otherwise, it won't work. 3. Runing by geodesic_interpolate yourfilename.xyz cf) geodesic_interpolate calcium_binding.xyz