Dear All,
I would like to perform counterpoise-corrected DBOC computations at the CCSD level, using psi4-1.9.1. For this purpose, I wrote the following input:
molecule dimer {
0 1
N 1.608094757 -0.561155368 0.000000000
N 2.389700473 0.210989439 0.000000000
--
0 1
N -2.389700473 -0.210989439 0.000000000
N -1.608094757 0.561155368 0.000000000
}
set globals {
cfour_dboc on
basis cc-pvdz
d_convergence 11
}
e_cp = energy('c4-ccsd',bsse_type='cp', return_total_data=True)
When I tried to run this input, I received a segmentation fault, without any further information.
If I replace c4-ccsd
with c4-hf
, then there occurs another segmentation fault, which is more verbose than the previous one:
QcdbException: Psi4/Cfour gradients with ghost atoms no longer supported. Use QCEngine or QCDB where they are.
There is a simple warning, as well:
Using
qcdb.align.B787instead of
qcelemental.molutil.B787 is deprecated, and as soon as 1.5 it will stop working
Could you please help me how to modify this input for a successful execution?
Thank you in advance for your help.