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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 22 23 24 25 26 27 28 29 30 31 32 33 | #! DCFT calculation for the triplet O2 using ODC-06 and ODC-12 functionals.
#! Only simultaneous algorithm is tested.
memory 250 mb
# ODC-06
molecule OO {
0 3
O
O 1 R
units bohr
R = 2.000
}
set globals {
r_convergence 12
d_convergence 12
ao_basis disk
algorithm simultaneous
basis cc-pcvtz
reference uhf
}
set dcft_functional odc-06
energy('dcft')
set dcft_functional odc-12
energy('dcft')
|