scf followed by dft props

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Niri Govind 2013-07-25 18:24:10 +00:00
parent c9aec40aec
commit 2f19ca2ca7
2 changed files with 1260 additions and 0 deletions

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start ch4-scf-dft-prop
title "ch4-scf-dft-prop"
charge 0
geometry units angstroms print xyz noautosym noautoz
C -0.00004123 -0.00001603 -0.00002409
H -0.36397008 -0.99322791 0.26583687
H -0.36331325 0.26737285 -0.99306317
H -0.36311927 0.72685692 0.72766535
H 1.09044119 -0.00098669 -0.00041538
end
basis
* library 6-311G**
end
task scf
dft
xc b3lyp
iterations 500
direct
end
property
shielding
end
cosmo
dielec 3.9
end
task dft property

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