Dear Psi4 community,
when trying to run a DF-CCSD calculation from the fnocc
module, I get the following error:
PSIO_ERROR: Can't find TOC Entry (Q|mn) Integrals
PSIO_ERROR: unit = 97, errval = 13
PSIO_ERROR: 13 (no such TOC entry)
Traceback (most recent call last):
File "/home/dclaudino/psi4_build/bin/psi4", line 269, in <module>
exec(content)
File "<string>", line 36, in <module>
File "/home/dclaudino/psi4_build/lib/psi4/driver/driver.py", line 444, in energy
return driver_cbs._cbs_gufunc(energy, name, ptype='energy', **kwargs)
File "/home/dclaudino/psi4_build/lib/psi4/driver/driver_cbs.py", line 1818, in _cbs_gufunc
ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
File "/home/dclaudino/psi4_build/lib/psi4/driver/driver.py", line 492, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
File "/home/dclaudino/psi4_build/lib/psi4/driver/procrouting/proc.py", line 858, in select_ccsd_t_
return func(name, **kwargs)
File "/home/dclaudino/psi4_build/lib/psi4/driver/procrouting/proc.py", line 3908, in run_fnodfcc
fnocc_wfn = core.fnocc(ref_wfn)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /home/dclaudino/psi4/psi4/src/psi4/libpsio/error.cc on line: 129
The most recent 5 function calls were:
psi::PsiException::PsiException(std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, char const*, int)
psi::PSIO::read(unsigned long, char const*, char*, unsigned long, psi::psio_address, psi::psio_address*)
psi::PSIO::read_entry(unsigned long, char const*, char*, unsigned long)
psi::fnocc::DFFrozenNO::ThreeIndexIntegrals()
which is similar to what was posted here, but the proposed solution is not working for me. I could in principle use the same functionality in the occ
module, but unfortunately I found it to be very slow. This is a sample input that generates the same error:
molecule {
O
H 1 r
H 1 r 2 a
r=0.958
a=104.5
symmetry c1
}
set scf_type df
set cc_type df
set df_ints_io save
eng, wfn = psi4.energy('hf/cc-pvdz', return_wfn=True)
cc_eng, cc_wfn = psi4.energy('ccsd/cc-pvdz', ref_wfn=wfn)
Any help is appreciated!