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Loris Burth 2025-03-19 15:43:36 +01:00
parent 5b99b4e44b
commit 45263e43ea
1 changed files with 1 additions and 1 deletions
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PyDuck.py
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@ -184,7 +184,7 @@ def create_psi4_basis(basis_dict):
primitive) > (1 + contraction_idx) else 0.0 primitive) > (1 + contraction_idx) else 0.0
basis_str += f" {exponent: .6E} {coefficient: .6E}\n" basis_str += f" {exponent: .6E} {coefficient: .6E}\n"
basis_str += "****\n" basis_str += "****\n"
basis_filename_psi4 = working_dir + "data/basis_psi4/" + input_basis basis_filename_psi4 = working_dir + "input/basis_psi4"
with open(basis_filename_psi4, "w") as file: with open(basis_filename_psi4, "w") as file:
file.write(basis_str.strip()) file.write(basis_str.strip())
return basis_filename_psi4 return basis_filename_psi4