! EXAM 37. ! water trimer...illustration of FMO method on clusters ! ! A total of 21 energies are computed in this run, ! of which the very first and last are -75.0201194583 ! and -149.9943977172, from various monomer and dimer ! calculations. Combined together, the results for ! 2-body FMO-RHF are: ! Euncorr(2)= -224.910612407, RMS GRADIENT = 0.0267805 ! ! Explicit RHF/STO-3G calculation on these coords has ! E= -224.9112662623, grad=0.0269349 ! ! See ../gamess/tools/fmo for larger examples based on ! published data and examples involving bond fractioning. ! $contrl scftyp=rhf runtyp=gradient $end $system timlim=1 $end $basis gbasis=sto ngauss=3 $end $fmo nfrag=3 icharg(1)=0,0,0 frgnam(1)=frag01,frag02,frag03 indat(1)=1,1,1, 2,2,2, 3,3,3 $end $fmoprp nprint=0 $end $fmoxyz O O .000000 .000000 .000000 H H .000000 .000000 .957200 H H .926627 .000000 -.239987 O O 2.542027 .893763 -1.001593 H H 1.991815 1.623962 -1.284979 H H 2.958433 .581215 -1.804806 O O .162059 2.462918 -1.477183 H H -.189749 1.755643 -.936605 H H -.375542 2.449889 -2.269046 $end $data Basis set input, with no atomic coordinates C1 h-1 1 c-1 6 n-1 7 o-1 8 $end