!====================================================! ! Input for calculation with the ONETEP program ! ! ! ! Single point energy of a C2SiH6 molecule. ! ! ! ! Created by CKS: 04/07/2008 ! ! Minor modifications by jd 04/2010. ! ! ! ! Chris-Kriton Skylaris ! ! School of Chemistry ! ! University of Southampton ! ! Highfield ! ! Southampton SO17 1BJ ! ! UK ! !====================================================! TASK SINGLEPOINT CUTOFF_ENERGY 600.0000000000 eV XC_FUNCTIONAL PBE OUTPUT_DETAIL VERBOSE grd_format F cube_format T write_ngwf_plot T nnho F do_properties T POPN_CALCULATE T NGWF_ANALYSIS T %block lattice_cart 28.345894694999998 0.000000000000000 0.000000000000000 0.000000000000000 28.345894694999998 0.000000000000000 0.000000000000000 0.000000000000000 28.345894694999998 %endblock lattice_cart %block positions_abs H1 12.84888946148123 11.60405013890257 14.51921613030661 C1 13.04542554569333 13.02380105885841 13.02926157406609 C2 15.66282365513812 13.18434978478609 11.71645658487154 H2 15.65120170304359 13.36395382613898 9.65673132240065 Si 14.84019738767126 15.97987363679295 13.69516955207894 H2 14.05246153238437 18.36631500986775 12.45105842405935 H2 11.38981418602686 13.10391358549183 11.79361733097560 H2 17.10944499136242 11.86494562472703 12.38077594342717 H2 16.05920317485529 16.30347528739126 16.19971533251324 %endblock positions_abs %block species H1 H 1 1 6.0 C1 C 6 4 6.5 H2 H 1 1 6.0 C2 C 6 4 6.5 Si Si 14 4 6.5 %endblock species %block species_pot H1 H_04.recpot C1 C_01.recpot H2 H_04.recpot C2 C_01.recpot Si Si_00.recpot %endblock species_pot %block species_ngwf_plot H1 C1 Si %endblock species_ngwf_plot