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I'm attempting to reproduce the example after following the installation instructions provided in the README. Quax runs fine for the first and second order derivative calls, but orders above two will fail:
import quax
import psi4
molecule = psi4.geometry('''
0 1
H 0.0 0.0 -0.80000000000
H 0.0 0.0 0.80000000000
units bohr
''')
dz1_dz1_dz2_dz2 = quax.core.geom_deriv(molecule, '6-31g', 'ccsd(t)', deriv_order=4, partial=(2,2,5,5))
The check for derivative order stated at the end of issue #1 have been since removed from quax/methods/ints.py. Could this be reinstated somehow? Thanks!
The text was updated successfully, but these errors were encountered:
I'm attempting to reproduce the example after following the installation instructions provided in the README. Quax runs fine for the first and second order derivative calls, but orders above two will fail:
The check for derivative order stated at the end of issue #1 have been since removed from
quax/methods/ints.py
. Could this be reinstated somehow? Thanks!The text was updated successfully, but these errors were encountered: