Error: "Unable to find a basis set..." with CFOUR

1

Dear All,

I just started to use PSI4 and wanted to test whether my installation can work with CFOUR. When running PSI4 with the following input:

#!CFOUR test

molecule {
O
H 1 R
H 1 R 2 A

R=0.958
A=104.5
}

set {
cfour_CALC_level=CCSD(T)
cfour_BASIS=AUG-PVQZ
cfour_SCF_CONV=12
cfour_CC_CONV=12
}

energy(‘cfour’)

Psi4 is complaining about the basis set:

QcdbException BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among:
Shell Entries: [‘O’]
Basis Sets: [(‘(AUTO)’, ‘(AUTO)’, None)]
File Path: /scr/tobias/psi.1379622…cfour.14c28cc5, /scr/tobias/psi.1379622…cfour.14c28cc5, /xstorage/tobias/bin/psi4/share/psi4/basis
Input Blocks:

Traceback (most recent call last):
File “/xstorage/tobias/bin/psi4/bin/psi4”, line 338, in
exec(content)
File “”, line 31, in
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/procrouting/interface_cfour.py”, line 185, in run_cfour
cfour_infile.write(write_zmat(lowername, dertype, molecule))
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/procrouting/interface_cfour.py”, line 461, in write_zmat
qbs = core.BasisSet.build(molecule, “BASIS”, core.get_global_option(‘BASIS’))
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/p4util/python_helpers.py”, line 85, in _pybuild_basis
bs, basisdict = qcdb.BasisSet.pyconstruct(mol.to_dict(),
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/qcdb/libmintsbasisset.py”, line 696, in pyconstruct
bs, msg, ecp = BasisSet.construct(parser, mol,
File “/xstorage/tobias/bin/psi4/lib//python3.8/site-packages/psi4/driver/qcdb/libmintsbasisset.py”, line 918, in construct
raise BasisSetNotFound(f’BasisSet::construct: Unable to find a basis set for atom {at + 1} for key {key} among:\n{text2}')

psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among:
Shell Entries: [‘O’]
Basis Sets: [(‘(AUTO)’, ‘(AUTO)’, None)]
File Path: /scr/tobias/psi.1379622…cfour.14c28cc5, /scr/tobias/psi.1379622…cfour.14c28cc5, /xstorage/tobias/bin/psi4/share/psi4/basis
Input Blocks:

Printing out the relevant lines from the Psithon → Python processed input file:
core.IO.set_default_namespace(“”)
core.set_global_option(“CFOUR_CALC_LEVEL”, “CCSD(T)”)
core.set_global_option(“CFOUR_BASIS”, “AUG-PVQZ”)
core.set_global_option(“CFOUR_SCF_CONV”, 12)
core.set_global_option(“CFOUR_CC_CONV”, 12)
→ energy(‘cfour’)

!----------------------------------------------------------------------------------!
! !
! BasisSet::construct: Unable to find a basis set for atom 1 for key BASIS among: !
! Shell Entries: [‘O’] !
! Basis Sets: [(‘(AUTO)’, ‘(AUTO)’, None)] !
! File Path: /scr/tobias/psi.1379622…cfour.14c28cc5, !
! /scr/tobias/psi.1379622…cfour.14c28cc5, !
! /xstorage/tobias/bin/psi4/share/psi4/basis !
! Input Blocks: !
! !
!----------------------------------------------------------------------------------!

Could you please help me what causes the problem? Note that psi4 --test also fails for CFOUR:

lib/python3.8/site-packages/psi4/tests/test_addons.py::test_cfour FAILED

Thank you in advance for your help.

Best regards,

Roland