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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 | #! RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.
memory 250 mb
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
basis cc-pVTZ
scf_type df
e_convergence 10
}
thisenergy = energy('scf')
|