I am trying to perform SAPT EDA for radical species (cationic and anionic are done) However, I am continuously getting this:
DFHelper Memory: AOs need 0.566 GiB; user supplied 0.436 GiB. Turning off in-core AOs.
Traceback (most recent call last):
File “/home/server4/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 59, in
File “/home/server4/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/home/server4/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 4494, in run_sapt
e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn)
RuntimeError:
Fatal Error: DFHelper:get_tensor: read error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1657298395608/work/psi4/src/psi4/lib3index/dfhelper.cc on line: 1042
The most recent 5 function calls were:
psi::DFHelper::get_tensor_(std::_cxx11::basic_string<char, std::char_traits, std::allocator >, double*, unsigned long, unsigned long, unsigned long, unsigned long)
psi::DFHelper::get_tensor(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, double*, std::pair<unsigned long, unsigned long>, std::pair<unsigned long, unsigned long>, std::pair<unsigned long, unsigned long>)
psi::DFHelper::fill_tensor(std::__cxx11::basic_string<char, std::char_traits, std::allocator >, std::shared_ptrpsi::Matrix, std::vector<unsigned long, std::allocator >)
Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“FREEZE_CORE”, “True”)
core.set_global_option(“REFERENCE”, “rohf”)
core.set_global_option(“GUESS”, “sad”)
core.set_global_option(“SOSCF”, “true”)
core.set_global_option(“SOSCF_MAX_ITER”, 30)
→ energy(‘sapt0’)
!----------------------------------------------------------------------------------!
! !
! Fatal Error: DFHelper:get_tensor: read error !
! Error occurred in file: /scratch/psilocaluser/conda- !
! builds/psi4-multiout_1657298395608/work/psi4/src/psi4/lib3index/dfhelper.cc !
! on line: 1042 !
! The most recent 5 function calls were: !
! psi::DFHelper::get_tensor_(std::_cxx11::basic_string<char, !
! std::char_traits, std::allocator >, double*, unsigned long, !
! unsigned long, unsigned long, unsigned long) !
! psi::DFHelper::get_tensor(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, double*, std::pair<unsigned !
! long, unsigned long>, std::pair<unsigned long, unsigned long>, !
! std::pair<unsigned long, unsigned long>) !
! psi::DFHelper::fill_tensor(std::__cxx11::basic_string<char, !
! std::char_traits, std::allocator >, !
! std::shared_ptrpsi::Matrix, std::vector<unsigned long, !
! std::allocator >) !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Tuesday, 27 September 2022 04:50PM
Psi4 wall time for execution: 0:00:51.18
*** 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.
I tried by increasing the memory also but getting the same, changed the machine, still same.
Pls help.