hello,
I am trying to run the QA for f2 IP-EOMCCSD calculation:
start tce_ipccsd_f2
title "tce_ipccsd_f2"
echo
memory stack 1000 mb heap 200 mb global 500 mb
geometry units angstroms
symmetry c1
F 0.0000000000 0.0000000000 0.7059650
F 0.0000000000 0.0000000000 -0.7059650
end
basis spherical
* library cc-pvdz
end
scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end
tce
ipccsd
nroots 1
freeze atomic
thresh 1.0e-7
end
task tce energy
and I get the following:
------------------------------------------------------------------------
tce_input: unknown directive 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
25: ipccsd
------------------------------------------------------------------------
------------------------------------------------------------------------
I did set: EACCSD=y, IPCCSD=y before compiling.
anyone have any thoughts?
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