I recently installed PSI4(1.3.2) on Linux on my computer(AMD CPU & AMD GPU). While I do not have any problem with ab initio calculation, I encounter problem with running DFT.
I created a input file
#! DFT
molecule h2o {
He
}
set basis cc-pVDZ
energy('b3lyp')
And I get error looks like this
(base) %%%%%desktop:~/Desktop/Calculation$ psi4
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libgdma.so 00007FB82BA680DC for__signal_handl Unknown Unknown
libpthread-2.30.s 00007FB830884540 Unknown Unknown Unknown
libgg.so.1 00007FB82B51A8DB Unknown Unknown Unknown
core.cpython-37m- 00007FB82E7BE1AB _ZN3psi14BasisFun Unknown Unknown
core.cpython-37m- 00007FB82E884404 Unknown Unknown Unknown
libiomp5.so 00007FB7EC7A59F3 __kmp_invoke_micr Unknown Unknown
libiomp5.so 00007FB7EC7665B2 __kmp_fork_call Unknown Unknown
libiomp5.so 00007FB7EC726D60 __kmpc_fork_call Unknown Unknown
core.cpython-37m- 00007FB82E883CE9 Unknown Unknown Unknown
core.cpython-37m- 00007FB82C6E2FB0 Unknown Unknown Unknown
core.cpython-37m- 00007FB82C637FF6 Unknown Unknown Unknown
python3.7 000056163B6E7114 _PyMethodDef_RawF Unknown Unknown
python3.7 000056163B6E7231 _PyCFunction_Fast Unknown Unknown
python3.7 000056163B74BE8F _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6E668B _PyFunction_FastC Unknown Unknown
python3.7 000056163B747260 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6E668B _PyFunction_FastC Unknown Unknown
python3.7 000056163B747260 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6A06F9 _PyEval_EvalCodeW Unknown Unknown
python3.7 000056163B6A1A30 _PyFunction_FastC Unknown Unknown
python3.7 000056163B7489F5 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6A06F9 _PyEval_EvalCodeW Unknown Unknown
python3.7 000056163B6A1A30 _PyFunction_FastC Unknown Unknown
python3.7 000056163B7489F5 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6A06F9 _PyEval_EvalCodeW Unknown Unknown
python3.7 000056163B6E6917 _PyFunction_FastC Unknown Unknown
python3.7 000056163B746FD6 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6A06F9 _PyEval_EvalCodeW Unknown Unknown
python3.7 000056163B6A15F4 PyEval_EvalCodeEx Unknown Unknown
python3.7 000056163B6A161C PyEval_EvalCode Unknown Unknown
python3.7 000056163B7A2974 Unknown Unknown Unknown
python3.7 000056163B7ADBDD PyRun_StringFlags Unknown Unknown
python3.7 000056163B756854 Unknown Unknown Unknown
python3.7 000056163B6E6F99 _PyMethodDef_RawF Unknown Unknown
python3.7 000056163B6E7231 _PyCFunction_Fast Unknown Unknown
python3.7 000056163B74B324 _PyEval_EvalFrame Unknown Unknown
python3.7 000056163B6A06F9 _PyEval_EvalCodeW Unknown Unknown
python3.7 000056163B6A15F4 PyEval_EvalCodeEx Unknown Unknown
python3.7 000056163B6A161C PyEval_EvalCode Unknown Unknown
python3.7 000056163B7A2974 Unknown Unknown Unknown
python3.7 000056163B7ACCF1 PyRun_FileExFlags Unknown Unknown
python3.7 000056163B7ACEE3 PyRun_SimpleFileE Unknown Unknown
python3.7 000056163B7ADF95 Unknown Unknown Unknown
python3.7 000056163B7AE0BC _Py_UnixMain Unknown Unknown
libc-2.30.so 00007FB8306A51E3 __libc_start_main Unknown Unknown
python3.7 000056163B756990 Unknown Unknown Unknown
Above input works for hf by swapping to ‘scf’. Am I missing something here? Thank you very much for your help.