tests/cosmo_h2o_bq/cosmo_h2o_bq.nw

echo
memory total 2000 Mb
start cosmo_h2o_bq_dat

#permanent_dir ./perm
#scratch_dir ./data

geometry "bq_end" nocenter noautosym noautoz
H    0.290  -1.478   2.133
O    -0.526  -1.642   2.602
H   -0.729  -0.989   3.278
Bq   1.49104334820998       -1.12622254780829        2.48477745219171  charge     -1.038081477585204E-002
bQ   0.641777452191707      -0.276956651790021        2.48477745219171 charge      1.038081477585204E-002
end

geometry "bq_mid" nocenter noautosym noautoz
H    0.290  -1.478   2.133
Bq   1.49104334820998       -1.12622254780829        2.48477745219171  charge     -1.038081477585204E-002
bQ   0.641777452191707      -0.276956651790021        2.48477745219171 charge      1.038081477585204E-002
O    -0.526  -1.642   2.602
H   -0.729  -0.989   3.278
end

basis "atoms_only"
* library 6-31G
end

basis "atoms_bq"
* library 6-31G
bQ library h 6-31G
Bq library h cc-pVQZ
end


set "geometry" "bq_end"
set "ao basis" "atoms_only"
task scf

set "geometry" "bq_mid"
task scf

set "ao basis" "atoms_bq"
task scf