| 11:10:14 PM PST - Wed, Nov 12th 2014 |
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Thanks for the reply. Please find attached herewith the input files. The first file is parent nw input followed by restart file to compute frequencies analytically.
title "Au20 SDD ECP Mult 1"
memory total 2000 mb
echo
start au20
charge 0
geometry units bohr
symmetry Td print
Au -2.11667583358231 -2.11667583358231 -2.11667583358231
Au 2.11667583358231 2.11667583358231 -2.11667583358231
Au -1.78967191122259 1.78967191122259 -5.76900626570761
Au -2.11667583358231 2.11667583358231 2.11667583358231
Au -1.78967191122259 5.76900626570761 -1.78967191122259
Au -5.76900626570761 1.78967191122259 -1.78967191122259
Au 1.78967191122259 -1.78967191122259 -5.76900626570761
Au -5.41833083216091 5.41833083216091 -5.41833083216091
Au -5.76900626570761 -1.78967191122259 1.78967191122259
Au 5.41833083216091 -5.41833083216091 -5.41833083216091
Au 1.78967191122259 1.78967191122259 5.76900626570761
Au 5.76900626570761 1.78967191122259 1.78967191122259
Au 5.41833083216091 5.41833083216091 5.41833083216091
Au -1.78967191122259 -1.78967191122259 5.76900626570761
Au 2.11667583358231 -2.11667583358231 2.11667583358231
Au -5.41833083216091 -5.41833083216091 5.41833083216091
Au -1.78967191122259 -5.76900626570761 1.78967191122259
Au 1.78967191122259 -5.76900626570761 -1.78967191122259
Au 5.76900626570761 -1.78967191122259 -1.78967191122259
Au 1.78967191122259 5.76900626570761 1.78967191122259
end
basis "ao basis" spherical PRINT REL
Au library stuttgart_rsc_1997_ecp
end
ECP
Au library stuttgart_rsc_1997_ecp
END
dft
convergence damp 80
direct
incore
xc becke88 lyp
grid xfine
tolerances tight
iterations 400
mulliken
mult 1
end
task dft
ecce_print ecce.out
title "Au20 Td Mult 1"
echo
memory total 2000 mb
restart au20
task dft hessian freq
ecce_print ecce.out
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