Dear all,
I’m trying to facilitate my life using psi4 in Jupyter notebooks.
However, it is being impossible to use other basis than STO-3G. I have no ideia what is happening, I’ve looked into the documentation, tried to reinstall etc, but it keeps coming to:
import psi4
import numpy as np
psi4.set_memory(int(2e9))
psi4.core.set_output_file('output.dat', False)
psi4.set_options({'basis': 'cc-pvdz',
'e_convergence': 1e-8,
'd_convergence': 1e-8})
h2o = psi4.geometry("""0 1
H 0.0 0.0 -0.37
H 0.0 0.0 0.37
""")
#rhf_wfn = psi4.core.Wavefunction.build(h2o, psi4.core.get_global_option('basis'))
rhf_e, rhf_wfn = psi4.energy('scf', return_wfn=True)
what it comes to the following message:
---------------------------------------------------------------------------
RuntimeError Traceback (most recent call last)
<ipython-input-3-20d0a4627526> in <module>
15
16 #rhf_wfn = psi4.core.Wavefunction.build(h2o, psi4.core.get_global_option('basis'))
---> 17 rhf_e, rhf_wfn = psi4.energy('scf', return_wfn=True)
18
19 nbf = rhf_wfn.nso()
~/opt/anaconda3/lib/python3.6/site-packages/psi4/driver/driver.py in energy(name, **kwargs)
554 shutil.copy(item, targetfile)
555
--> 556 wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
557
558 for postcallback in hooks['energy']['post']:
~/opt/anaconda3/lib/python3.6/site-packages/psi4/driver/procrouting/proc.py in run_scf(name, **kwargs)
2000
2001
-> 2002 scf_wfn = scf_helper(name, post_scf=False, **kwargs)
2003 returnvalue = core.variable('CURRENT ENERGY')
2004
~/opt/anaconda3/lib/python3.6/site-packages/psi4/driver/procrouting/proc.py in scf_helper(name, post_scf, **kwargs)
1361 use_c1 = True
1362
-> 1363 e_scf = scf_wfn.compute_energy()
1364 for obj in [core]:
1365 for pv in ["SCF TOTAL ENERGY", "CURRENT ENERGY", "CURRENT REFERENCE ENERGY"]:
~/opt/anaconda3/lib/python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py in scf_compute_energy(self)
82 self.initialize_jk(self.memory_jk_)
83 else:
---> 84 self.initialize()
85
86 try:
~/opt/anaconda3/lib/python3.6/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py in scf_initialize(self)
195 mints.set_rel_basisset(self.get_basisset('BASIS_RELATIVISTIC'))
196
--> 197 mints.one_electron_integrals()
198 self.initialize_jk(self.memory_jk_, jk=jk)
199 if self.V_potential():
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /Users/github/builds/conda-builds/psi4-multiout_1557977521159/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were
Could someone help me to fix this as it has no sense in only using a small basis set.
Simply no tutorial in GitHub is working.
Best regards,
Wilken M.