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removed the angle minimization after the diagonalization of tc mat
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eginer 2022-10-30 12:20:30 +01:00
parent e0650db8b1
commit 0bea180fc6
1 changed files with 1 additions and 0 deletions
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src/tc_bi_ortho/save_tc_bi_ortho_nat.irp.f
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@ -12,6 +12,7 @@
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
call print_energy_and_mos call print_energy_and_mos
call save_tc_natorb call save_tc_natorb
! call minimize_tc_orb_angles
end end
subroutine save_tc_natorb subroutine save_tc_natorb