Cheminformatics, Chemoinformatics, Python, Quantum, Chemistry.
respective orbital. import psi4 psi4.core.set_num_threads(1) psi4.set_memory('1000mb') psi4.set_options({ 'scf_type': 'df', 'g_convergence': 'gau_tight', 'freeze_core': 'true', }) So now, let’s setup our optimization code: zmatrix = '''\ H11 O11 H11 0.9600 C11 O11 1.4000 H11 108.0000 H12 C11 1.1000