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Improved huckel guess
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@ -15,7 +15,7 @@ function run() {
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qp run scf
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# qp set_frozen_core
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energy="$(ezfio get hartree_fock energy)"
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eq $2 $energy $thresh
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eq $energy $2 $thresh
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}
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@ -15,7 +15,8 @@ subroutine huckel_guess
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A = 0.d0
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do j=1,ao_num
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do i=1,ao_num
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A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
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A(i,j) = c * ao_overlap(i,j)/(ao_overlap(i,i)*ao_overlap(j,j)) * &
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(ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
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enddo
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A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j)
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enddo
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