radical
memory 12 GB
molecule radical {
0 2
O 0.0000000000 0.0000000000 0.1081705869
H 0.0000000000 0.0000000000 -0.8651605869
units angstrom
symmetry C1
}
set {
basis “6-31+G(d)”
reference “uhf”
freeze_core true
roots_per_irrep [3]
}
energy(‘eom-cc3’)
Greetings,
When I run the input above, the job crashes.
Tail from the output file:
Collapsing to 6 vector(s).
Change in CC3 energy from last iterated value -0.0049162310
Iter=11 L=6
PBS logs the following error message:
Loading psi4/1.3.2
Loading requirement: intel-mkl/2019.3.199 python3/3.7.4
Intel MKL ERROR: Parameter 3 was incorrect on entry to DGEBAL.
Intel MKL ERROR: Parameter 2 was incorrect on entry to DGEHD2.
forrtl: severe (174): SIGSEGV, segmentation fault occurred
(plus some other stuff)
The same job runs fine when roots_per_irrep [1], roots_per_irrep [2] and roots_per_irrep [4].
oh_1.pof:EOM State 1 0.006 52.1 0.0002375165 -75.546000339049
oh_2.pof:EOM State 1 4.289 34590.9 0.1576076619 -75.388630193629
oh_4.pof:EOM State 1 8.868 71527.1 0.3259015478 -75.220336307723
What am I doing wrong in the case of roots_per_irrep [3]? All comments/feedback will be appreciated.
Many thanks.