You can resort to use CD fitting as in the example below. Please keep in mind that in this case, you will be doing an all-electron calculation.
https://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#Speci...
memory 2000 mb noverify
echo
title "M06-L/LanL2DZ ECP Cu2 "
scratch_dir ./scratch
permanent_dir ./perm
start cu2
geometry
Cu 0.0000000000000008881784 2.9516020000000000000000 -4.1741970000000000000000
Cu 2.5561630000000000000000 2.9516020000000000000000 -4.1741970000000000000000
Cu 1.2780810000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 5.1123250000000000000000 2.9516020000000000000000 -4.1741970000000000000000
Cu 3.8342440000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 2.5561630000000000000000 7.3790060000000000000000 -4.1741970000000000000000
Cu 6.3904070000000000000000 5.1653040000000000000000 -4.1741970000000000000000
Cu 5.1123250000000000000000 7.3790060000000000000000 -4.1741970000000000000000
Cu 3.8342440000000000000000 9.5927080000000000000000 -4.1741970000000000000000
Cu -0.0000000000000004440892 1.4758010000000000000000 -2.0871000000000000000000
Cu -1.2780810000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 1.4758010000000000000000 -2.0871000000000000000000
Cu 1.2780810000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 0.0000000000000004440892 5.9032050000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 1.4758010000000000000000 -2.0871000000000000000000
Cu 3.8342440000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 1.2780810000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 6.3904070000000000000000 3.6895030000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 3.8342440000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 2.5561630000000000000000 10.3306100000000000000000 -2.0871000000000000000000
Cu 7.6684880000000000000000 5.9032050000000000000000 -2.0871000000000000000000
Cu 6.3904070000000000000000 8.1169070000000000000000 -2.0871000000000000000000
Cu 5.1123250000000000000000 10.3306100000000000000000 -2.0871000000000000000000
Cu -0.0000000000000004440892 0.0000000000000000000000 0.0000000000000000000000
Cu -1.2780810000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu -2.5561630000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 0.0000000000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 2.2137020000000000000000 -6.2612960000000000000000
Cu 1.2780810000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 0.0000000000000004440892 4.4274040000000000000000 0.0000000000000000000000
Cu -1.2780810000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 0.0000000000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 2.2137020000000000000000 -6.2612960000000000000000
Cu 3.8342440000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 4.4274040000000000000000 -6.2612960000000000000000
Cu 2.5561630000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 0.0000000000000013322680 8.8548070000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 2.2137020000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 4.4274040000000000000000 -6.2612960000000000000000
Cu 5.1123250000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 6.6411060000000000000000 -6.2612960000000000000000
Cu 3.8342440000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 2.5561630000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 1.2780810000000000000000 11.0685100000000000000000 0.0000000000000000000000
Cu 7.6684880000000000000000 4.4274040000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 6.6411060000000000000000 -6.2612960000000000000000
Cu 6.3904070000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 5.1123250000000000000000 8.8548070000000000000000 -6.2612960000000000000000
Cu 5.1123250000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 3.8342440000000000000000 11.0685100000000000000000 0.0000000000000000000000
Cu 8.9465700000000000000000 6.6411060000000000000000 0.0000000000000000000000
Cu 7.6684880000000000000000 8.8548070000000000000000 0.0000000000000000000000
Cu 6.3904070000000000000000 11.0685100000000000000000 0.0000000000000000000000
end
basis "ao basis" spherical
Cu library def2-svp
end
basis "cd basis" spherical
Cu library "Weigend Coulomb Fitting"
end
dft
print "final vectors analysis"
xc m06-L
mult 1
grid coarse
iterations 2000
convergence energy 1e-4
convergence density 1e-4
end
driver
maxiter 2000
xyz rs
end
set quickguess t
task dft optimize
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