Hi Cole,
please use maxeorb to define initial starts for EA/IP-EOMCCSD calculations (as described in the manual).
It significantly reduces the number of initial guesses and results in a good convergence of eigensolver.
New inputs are attached:
####### IP ############
echo
start lih_5_ip
title lih_5_ip
permanent_dir /dtemp/kowalski
memory stack 1600 mb heap 100 mb global 1600 mb
charge 0
geometry noautosym
Li 0 0 0
H 0 0 1.5
Li 0 0 3
H 0 0 4.5
Li 0 0 6.0
H 0 0 7.5
end
basis
* library 6-31g*
end
scf
rhf
singlet
end
tce
ipccsd
nroots 2
freeze atomic
tilesize 20
thresh 1d-6
end
set tce:maxeorb 0.37
set tce:thresheom 1d-4
task tce energy
#################################
#### EA ##########################
echo
start lih_5_ea
title lih_5_ea
permanent_dir /dtemp/kowalski
memory stack 1600 mb heap 100 mb global 1600 mb
charge 0
geometry noautosym
Li 0 0 0
H 0 0 1.5
Li 0 0 3
H 0 0 4.5
Li 0 0 6.0
H 0 0 7.5
end
basis
* library 6-31g*
end
scf
rhf
singlet
end
tce
eaccsd
nroots 2
freeze atomic
tilesize 20
thresh 1d-6
end
set tce:maxeorb 0.0132
set tce:thresheom 1d-4
task tce energy
################################
Calculated IPs
Iteration 13 using 23 trial vectors
0.0000005179033 0.2140087813386 5.82348
0.0000004428821 0.3411417911087 9.28294 0.0 0.0
--------------------------------------------------------------
(5.82 & 9.28 eV)
Calculated EAs
Iteration 12 using 24 trial vectors
0.0000002746568 -0.0398998406135 -1.08573
0.0000004933803 0.0062559815381 0.17023 0.0 0.1
--------------------------------------------------------------
(-1.09 and 0.17 eV)
Best,
Karol
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