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Author: npe1011

README.md

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+# Default settings and previous settings files
+DEFAULT_SET_FILE = './settings/default.sset'
+PREVIOUS_SET_FILE = './settings/previous.sset'
+
+# data file names
+BASIS_FILE = './settings/basis.dat'
+BASIS_H_ECP_file = './settings/basis_h_ecp.dat'
+METHOD_FILE = './settings/method.dat'
+SOLVENT_FILE = './settings/solvent.dat'
+OPT_CONVERGENCE_FILE = './settings/opt_convergence.dat'
+OPT_ALGORITHM_FILE = './settings/opt_algorithm.dat'
+D3ZERO_PARAM_FILE = './settings/D3ZERO.dat'
+D3BJ_PARAM_FILE = './settings/D3BJ.dat'
+
+# directory to store external basis set files
+EXTERNAL_BASIS_DIR = './extbasis'
+
+# default and fixed keywords in route sections
+DEFAULT_ROUTE_KEYWORDS = 'INT=ultrafine SCF=(tight,xqc)'
+
+ATOM_LIST = ['bq', 'H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar',
+             'K', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr',
+             'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I', 'Xe',
+             'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf',
+             'Ta', 'W', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th',
+             'Pa', 'U', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs',
+             'Mt', 'Ds', 'Rg', 'Cn']
+