Dear developers,
When I run psi4, I encounter this error. Can you solve this problem? Thank you very much!
This is the input file
set {
basis 6-31++G**
scf_type df
guess sad
freeze_core true
}
energy(‘sapt0’)
This is the output file
Running in c1 symmetry.
Rotational constants: A = 0.00061 B = 0.00061 C = 0.00049 [cm^-1]
Rotational constants: A = 18.34062 B = 18.34059 C = 14.64687 [MHz]
Nuclear repulsion = 20592.663816853397293
Charge = -1
Multiplicity = 1
Electrons = 690
Nalpha = 345
Nbeta = 345
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 0.00e+00
==> Primary Basis <==
Basis Set: 6-31++G**
Number of shells: 978
Number of basis function: 2123
Number of Cartesian functions: 2123
Spherical Harmonics?: false
Max angular momentum: 2
==> Pre-Iterations <==
Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc
A 2123 2123 0 0 0 0
Total 2123 2123 345 345 345 0
An error has occurred python-side. Traceback (most recent call last):
File string, line 187, in module
File “/home/captain/chemsoft/psi4/share/psi4/python/driver.py”, line 446, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/captain/chemsoft/psi4/share/psi4/python/procedures/proc.py”, line 2784, in run_sapt
dimer_wfn = scf_helper(‘RHF’, molecule=sapt_dimer, **kwargs)
File “/home/captain/chemsoft/psi4/share/psi4/python/procedures/proc.py”, line 1170, in scf_helper
scf_wfn = psi4.scf(ref_wfn, precallback, postcallback)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/error.cc on line: 128
The most recent 5 function calls were:
psi::PsiException::PsiException(std::string, char const*, int)
psi::psio_error(unsigned int, unsigned int)
psi::PSIO::rw(unsigned int, char*, psi::psio_address, unsigned long, int)
psi::PSIO::write_entry(unsigned int, char const*, char*, unsigned long)
psi::Matrix::save(psi::PSIO*, unsigned int, psi::Matrix::SaveType)