Dear PSI Developers,
I am trying to calculate frequencies with OMP2 and/or OLCCD. My input fie is:
memory 15 gb
molecule h2o {
O
H 1 1.0
H 1 1.0 2 105.0
}
set global {
freeze_core true
basis cc-pVDZ
df_basis_scf cc-pvdz-jkfit
df_basis_cc cc-pvdz-ri
scf_type df
cc_type df
}
optimize(‘olccd’)
freq(‘olccd’)
The optimization steps works no problem. However, when it enters the frequency step, PSI crashes, seemingly with an error message that it cannot find a basis set on O. The end of the output file is:
//>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>//
// Loading displacement 1 of 6 //
//<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<//
gradient() will perform analytic gradient computation.
*** tstart() called on ccu16
*** at Tue Jul 11 18:34:29 2017
A requested method does not make use of molecular symmetry: further calculations in C1 point group.
=> Loading Basis Set <=
Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1 entry O line 190 file /users/coiron/apps/miniconda/share/psi4/basis/cc-pvdz.gbs atoms 2-3 entry H line 20 file /users/coiron/apps/miniconda/share/psi4/basis/cc-pvdz.gbs
Traceback (most recent call last):
File “/users/coiron/apps/miniconda/bin/psi4”, line 248, in
exec(content)
File “”, line 35, in
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 1677, in frequency
H, wfn = hessian(lowername, return_wfn=True, molecule=molecule, **kwargs)
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 1354, in hessian
G, wfn = gradient(lowername, molecule=moleculeclone, return_wfn=True, **kwargs)
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/driver.py”, line 606, in gradient
wfn = procedures[‘gradient’][lowername](lowername, molecule=molecule, **kwargs)
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 672, in select_olccd_gradient
return func(name, **kwargs)
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1608, in run_dfocc_gradient
ref_wfn = scf_helper(name, use_c1=True, **kwargs) # C1 certified
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/procrouting/proc.py”, line 1250, in scf_helper
base_wfn = core.Wavefunction.build(scf_molecule, core.get_global_option(‘BASIS’))
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/p4util/python_helpers.py”, line 90, in pybuild_wavefunction
basis = core.BasisSet.build(mol, “ORBITAL”, basis)
File “/users/coiron/apps/miniconda/lib//python2.7/site-packages/psi4/driver/p4util/python_helpers.py”, line 78, in pybuild_basis
psibasis = core.BasisSet.construct_from_pydict(mol, basisdict, puream)
RuntimeError:
Fatal Error: CoordEntry::basisset: Basisset not set for O and type of BASIS
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4_1495009270718/work/psi4/src/psi4/libmints/coordentry.cc on line: 131
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, char const*, int)
psi::CoordEntry::basisset(std::__cxx11::basic_string<char, std::char_traits, std::allocator > const&) const
psi::BasisSet::BasisSet(std::__cxx11::basic_string<char, std::char_traits, std::allocator > const&, std::shared_ptrpsi::Molecule, std::map<std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::map<std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::vector<psi::ShellInfo, std::allocatorpsi::ShellInfo >, std::less<std::__cxx11::basic_string<char, std::char_traits, std::allocator > >, std::allocator<std::pair<std::__cxx11::basic_string<char, std::char_traits, std::allocator > const, std::vector<psi::ShellInfo, std::allocatorpsi::ShellInfo > > > >, std::less<std::__cxx11::basic_string<char, std::char_traits, std::allocator > >, std::allocator<std::pair<std::__cxx11::basic_string<char, std::char_traits, std::allocator > const, std::map<std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::vector<psi::ShellInfo, std::allocatorpsi::ShellInfo >, std::less<std::__cxx11::basic_string<char, std::char_traits, std::allocator > >, std::allocator<std::pair<std::__cxx11::basic_string<char, std::char_traits, std::allocator > const, std::vector<psi::ShellInfo, std::allocatorpsi::ShellInfo > > > > > > >&)
psi::BasisSet::construct_from_pydict(std::shared_ptrpsi::Molecule const&, pybind11::dict, int)
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.
This is strange because the gradients were calculated (obviously) for the optimization step.
FYI, I am running PSI4 1.1 Git: Rev {HEAD} add49b9 installed using the Python installer (miniconda) running under Linux.
Thank you in advance for your assistance.
Sincerely,
Mark.