The EA/IP-EOMCCSD functionalities will be available in the 6.5 NWChem release (a week from now).
In order to enable these methods in you binaries please set the following variables prior the compilation:
export EACCSD=y
export IPCCSD=y
I am also attaching two examples of the EA/IP-EOMCCSD inputs (more details will be available in the 6.5 manual).
- EA-EOMCCSD ###
start tce_eaccsd_ozone
title "tce_eaccsd_ozone"
echo
memory stack 1000 mb heap 200 mb global 500 mb
geometry units bohr
symmetry c1
O 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 -2.0473224350 -1.2595211660
O 0.0000000000 2.0473224350 -1.2595211660
end
basis spherical
* library cc-pvdz
END
scf
thresh 1.0e-10
tol2e 1.0e-10
singlet
rhf
end
tce
eaccsd
nroots 2
freeze atomic
tilesize 20
thresh 1.0d-6
end
task tce energy
- IP-EOMCCSD ###
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
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