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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 | #! SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences
memory 250 mb
# Same test case as scf5
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
set globals {
diis false
basis sto-3g
e_convergence 10
d_convergence 10
points 3
}
thisenergy = optimize('scf', dertype = 0)
|