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input.dat
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input.dat
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#! Various DCT analytic gradients for the O2 molecule with 6-31G basis set
molecule o2 {
0 3
O
O 1 R
units bohr
R = 2.400
}
set {
basis 6-31G
r_convergence 8
diis_start_convergence 1e-2
qc_coupling true
reference uhf
}
#AO_BASIS = NONE
set ao_basis none
set dct_functional dc-06
set algorithm simultaneous
grad_sim = gradient('dct')
set ao_basis none
set dct_functional dc-06
set algorithm qc
grad_qc = gradient('dct')
set ao_basis none
set dct_functional odc-06
set algorithm simultaneous
grad_odc06 = gradient('dct')
set ao_basis none
set dct_functional odc-06
set algorithm qc
grad_odc06 = gradient('dct')
set ao_basis none
set dct_functional odc-12
set algorithm simultaneous
grad_odc12 = gradient('dct')
set ao_basis none
set dct_functional odc-12
set algorithm qc
grad_odc12 = gradient('dct')
set ao_basis none
set dct_functional odc-13
set algorithm simultaneous
grad_odc13 = gradient('dct')
set ao_basis none
set dct_functional odc-13
set algorithm qc
grad_odc13 = gradient('dct')
#AO_BASIS = DISK
set ao_basis disk
set dct_functional dc-06
set algorithm simultaneous
grad_sim = gradient('dct')
set ao_basis disk
set dct_functional odc-06
set algorithm simultaneous
grad_odc06 = gradient('dct')
set ao_basis disk
set dct_functional odc-12
set algorithm simultaneous
grad_odc12 = gradient('dct')
set ao_basis disk
set dct_functional odc-13
set algorithm simultaneous
grad_odc13 = gradient('dct')