I’m trying to reproduce the example here
import numpy as np
import psi4
from psi4.driver.procrouting.response.scf_response import tdscf_excitations
from psi4.driver.p4util import spectrum
psi4.core.set_output_file("moxy.out")
moxy = psi4.geometry("""0 1
C 0.152133 -0.035800 0.485797
C -1.039475 0.615938 -0.061249
C 1.507144 0.097806 -0.148460
O -0.828215 -0.788248 -0.239431
H 0.153725 -0.249258 1.552136
H -1.863178 0.881921 0.593333
H -0.949807 1.214210 -0.962771
H 2.076806 -0.826189 -0.036671
H 2.074465 0.901788 0.325106
H 1.414895 0.315852 -1.212218
""", name="(S)-methyloxirane")
psi4.set_options({
'save_jk': True,
})
e, wfn = psi4.energy("HF/cc-pvdz", return_wfn=True, molecule=moxy)
res = tdscf_excitations(wfn, states=8, triplets="also")
# get poles and residues to plot OPA and ECD spectra
poles = [r["EXCITATION ENERGY"] for r in res]
opa_residues = [np.linalg.norm(r["LENGTH-GAUGE ELECTRIC DIPOLE TRANSITION MOMENT"])**2 for r in res]
ecd_residues = [r["LENGTH-GAUGE ROTATORY STRENGTH"] for r in res]
opa_spectrum = spectrum(poles=poles, residues=opa_residues, gamma=0.01, out_units="nm")
ecd_spectrum = spectrum(poles=poles, residues=ecd_residues, kind="ECD", gamma=0.01, out_units="nm")
But get the error:
Traceback (most recent call last):
File "/data/Apps/anaconda3/envs/psi4env/bin/psi4", line 333, in <module>
exec(content)
File "<string>", line 42, in <module>
File "<string>", line 42, in <listcomp>
KeyError: 'LENGTH-GAUGE ELECTRIC DIPOLE TRANSITION MOMENT'
Printing out the relevant lines from the Psithon --> Python processed input file:
'save_jk': True,
})
e, wfn = psi4.energy("HF/cc-pvdz", return_wfn=True, molecule=moxy)
res = tdscf_excitations(wfn, states=8, triplets="also")
poles = [r["EXCITATION ENERGY"] for r in res]
--> opa_residues = [np.linalg.norm(r["LENGTH-GAUGE ELECTRIC DIPOLE TRANSITION MOMENT"])**2 for r in res]
ecd_residues = [r["LENGTH-GAUGE ROTATORY STRENGTH"] for r in res]
opa_spectrum = spectrum(poles=poles, residues=opa_residues, gamma=0.01, out_units="nm")
ecd_spectrum = spectrum(poles=poles, residues=ecd_residues, kind="ECD", gamma=0.01, out_units="nm")
!---------------------------------------------------!
! !
! 'LENGTH-GAUGE ELECTRIC DIPOLE TRANSITION MOMENT' !
! !
!---------------------------------------------------!