I am trying to run a simple geometric optimization for LiCN with 6-31G* basisset and then get the one, two electron integrals in an fcidump .
But, end up getting the error :
BEND::BEND() Atoms defining bend are not unique.
Segmentation fault (core dumped)
I am using PsiAPI mode and the following is my .py file:
import numpy as np
import psi4
psi4.core.set_output_file('lithium_cyanide_output.dat',True)
options = {'memory': 40e9,
'scf_type':'pk',
'e_convergence': 1e-8,
'd_convergence': 1e-8,
}
psi4.set_options(options)
psi4.set_num_threads(6)
mol_Sxyz = open('lithium_cyanide_Sxyz.txt', 'r').read()
mol = psi4.geometry(mol_Sxyz)
psi4.core.set_local_option("OPTKING", "frozen_bend", "1 2 3")
E, wfn = psi4.optimize('hf/6-31g*', return_wfn=True)
np.savetxt('lithium_cyanide_eigen_energy.dat', E)
wfn.to_file('lithium_cyanide_wfn.dat')
psi4.fcidump(wfn, fname = 'lithium_cyanide_intdump.dat', oe_ints=['EIGENVALUES'] )
And my mol_Sxyz.txt looks like :
N 3.732000 0.500000 0.000000
C 2.866000 0.000000 0.000000
Li 2.000000 -0.500000 0.000000
units angstrom