I am trying to run Molecular Orbitals within psi4 (version 1.3.2) on WebMO and I’m getting the following error in my output file:

Traceback (most recent call last):

File “/datapool/usr/local/src/psi4/psi4-python37/bin/psi4”, line 287, in

exec(content)

File “”, line 82, in

IndexError: list index out of range

Printing out the relevant lines from the Psithon → Python processed input file:

end = (i+1)*6

lin = “%12s” % (’ ')

for j in range(start,end): lin+= “%10d” % (j+1)

print_out(lin+newline)

lin = " "

→ for num in range(start,end): lin+= “%10.3f” % (float(evals[num]))

print_out("Eigenvalues: “+lin+newline)

for j in range(len(coeffs)):

lin = “%3d %5s” % (j+1,ao_labels[j].split()[0])

lin += “%5s” % (” ".join(ao_labels[j].split()[1:]))

for num in range(start,end): lin+= “%10.5f” % (float(coeffs[j][num]))

I receive the same error when trying to run psi4 in the shell environment, as well. Below is more information from my input file:

evals = list(np.array(wfn.epsilon_a_subset(“AO”, “OCC”)).astype(str))

coeffs = list(np.array(wfn.Ca_subset(“AO”, “OCC”)).astype(str))

length = int(math.ceil(len(evals)/6))

rem = len(evals)%6

start = 0

end = 0

for i in range(length+1):

if rem == 0 and i == length: break

if rem != 0 and i == length:

start = end

end = start + rem

else:

start = i*6

end = (i+1)*6

lin = “%12s” % (’ ')

for j in range(start,end): lin+= “%10d” % (j+1)

print_out(lin+newline)

lin = " "

for num in range(start,end): lin+= “%10.3f” % (float(evals[num]))

print_out("Eigenvalues: “+lin+newline)

for j in range(len(coeffs)):

lin = “%3d %5s” % (j+1,ao_labels[j].split()[0])

lin += “%5s” % (” ".join(ao_labels[j].split()[1:]))

for num in range(start,end): lin+= “%10.5f” % (float(coeffs[j][num]))

print_out(lin+newline)

print_out(newline)

oeprop(wfn, “MULLIKEN_CHARGES”)

mol.print_out()

print_variables()

Any guidance is much appreciated!