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tc natorb are ok with good thresholds and all

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eginer 2022-10-30 11:32:22 +01:00
parent 1e2f8ab44f
commit e0650db8b1
2 changed files with 2 additions and 1 deletions
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1
src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
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@ -10,6 +10,7 @@
read_wf = .True.
touch read_wf
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call print_energy_and_mos
call save_tc_natorb
end

2
src/tc_bi_ortho/tc_natorb.irp.f
View File

@ -18,7 +18,7 @@
fock_diag(i) = fock_matrix_tc_mo_tot(i,i)
write(*,'(100(F16.10,X))')-dm_tmp(:,i)
enddo
thr_deg = thr_degen_tc
thr_deg = 1.d-3
call diag_mat_per_fock_degen(fock_diag,dm_tmp,mo_num,thr_deg,&
natorb_tc_leigvec_mo,natorb_tc_reigvec_mo,&
natorb_tc_eigval)