# H2O dimer # PBE0 geometry # start from PBE relax4.xml geometry load relax4.xml set xc PBE0 set wf_dyn JD set ecutprec 5 run 0 20 set atoms_dyn CG run 50 8 save relax5.xml distance O2 O3 distance H1 O2 distance H4 O2 distance H5 O3 distance H6 O3 angle H1 O2 H4 angle H1 O3 H6 angle H1 O3 H5 angle O2 H1 O3 angle H5 O3 H6 # comparison with geometry from http://cccbdb.nist.gov # PBE1PBE/aug-cc-pVTZ # point group Cs # #distance O2 O3 2.8867 #distance H1 O2 0.9676 #distance H4 O2 0.9578 # #distance H5 O3 0.9596 #distance H6 O3 0.9596 # #angle H1 O2 H4 105.180 #angle H1 O3 H6 109.607 #angle H1 O3 H5 109.607 #angle O2 H1 O3 171.858 #angle H5 O3 H6 105.274