Hello, all. My SAPT calculation is wrong, but I don’t know how to modify it. I hope you can help and give me some suggestions. Thank you.
molecule dimer {
0 1
( * Cartesian coordinates for the first molecule)
-1 1
( * Cartesian coordinates for the first molecule)
}
set {
basis aug-cc-pVTZ
guess sad
scf_type DF
freeze_core True
}
energy(‘sapt2+(3)dmp2’)
RuntimeError:
Fatal Error: PSIO Error
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libpsio/error.cc on line: 128
The most recent 5 function calls were:
psi::PSIO::rw(unsigned long, char*, psi::psio_address, unsigned long, int)
psi::PSIO::write_entry(unsigned long, char const*, char*, unsigned long)
Printing out the relevant lines from the Psithon → Python processed input file:
core.IO.set_default_namespace(“dimer”)
core.set_global_option(“BASIS”, “aug-cc-pVTZ”)
core.set_global_option(“GUESS”, “sad”)
core.set_global_option(“SCF_TYPE”, “DF”)
core.set_global_option(“FREEZE_CORE”, “True”)
→ energy(‘sapt2+(3)dmp2’)
Psi4 stopped on: Monday, 25 January 2021 02:08PM
Psi4 wall time for execution: 0:34:42.68
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.