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Results tagged with psi4
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user 6687
For questions about using the Psi4 Quantum Chemistry Package.
4
votes
Psi4 Takes too Long to Save Computation Results to Python Notebook
(The reason is that it is a hassle to install both rdkit and psi4 on the same conda env on OSX. rdkit needs python version <=3.7 and psi4 seems to work well only on 3.10 onwards)
Code:
import time
s = … .set_options({'reference': 'rhf'})
psi4.optimize('scf/cc-pvdz', dft_functional = 'b3lyp', molecule=mol_psi4)
#calculate vibrational frequencies
scf_e, scf_wfn = psi4.frequency('scf/cc-pvdz', molecule= …
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