CCL: Query regarding optimization using ORCA software
- From: "POONAM SANDIP PARKAR"
<poonamparkar72-.-gmail.com>
- Subject: CCL: Query regarding optimization using ORCA software
- Date: Wed, 11 Oct 2023 03:40:02 -0400
Sent to CCL by: "POONAM SANDIP PARKAR" [poonamparkar72(a)gmail.com]
I am trying to do optimization of my system containing 21 atoms but I am
getting following error:
"Organizing shell pair data ... [file orca_tools/Tool-Parallel/pal3.cpp,
line
822, Process 0]: Error TPAL_WinContD::Dump - Failed to store data"
Please help me to resolve this error
Input is as follows:
# avogadro generated ORCA input file
# Basic Mode
#
! wB97X-D3 Opt 6-311++g(d,p) NumFreq
%MaxCore 20000
%geom
maxIter 2000
end
%scf
maxIter 6000
end
%pal
nprocs 30
end