tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw

echo
start w2_mbk
#https://theochem.weizmann.ac.il/web/papers/BMK/hbonds.txt
geometry w2
O    -0.06669458    -1.51548186     0.00000000
H     0.81006678    -1.89582288     0.00000000
H     0.06441562    -0.55983810     0.00000000
O     0.05688431     1.38863235     0.00000000
H    -0.41923751     1.71488519    -0.76387049
H    -0.41923751     1.71488519     0.76387049
end
geometry w1
  O   0.06178101    -1.39076908     0.00000000
  H  -0.41362063    -1.71843908    -0.76373356
  H  -0.41362063    -1.71843908     0.76373356
end

basis spherical
* library aug-pc-2
bqH library H aug-pc-2
bqO library O aug-pc-2
end

driver
clear
tight
end

dft
direct
grid xfine
convergence energy 1d-9
tolerances acccoul 14
xc GGA_C_BMK  HYB_MGGA_X_BMK
noprint "final vectors analysis" multipole
end
set geometry w1
set lindep:n_dep 0
task dft optimize ignore

driver
clear
tight
maxiter 40
eprec 1d-7
end

set geometry w2
task dft optimize ignore
bsse
mon first 1 2 3
mon second 4 5 6
end

task dft optimize