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! EXAM 33. ! This job illustrates occupation restricted multiple ! active space MCSCF, for HCN. ! ! The multiple active spaces are sigma, pi-x, and pi-y. ! The excitation level between these three spaces can be ! limited to 0, 1, or 2. The number of determinants in ! each such ORMAS-MCSCF are ! excitation MINE MAXE # dets energy gradient ! 0 6,2,2 6,2,2 2,610 -93.014905 0.04394 ! 1 5,1,1 7,3,3 11,290 -93.014905 0.04394 ! 2 4,0,0 8,4,4 15,410 -93.022394 0.04510 ! full CI 2,0,0 10,4,4 15,876 -93.022407 0.04511 ! Full CI of 10 valence electrons in 9 valence orbitals ! is well within the capabilities of CISTEP=ALDET, but ! this example is meant to illustrate using occupational ! restrictions to limit the number of determinants. ! Note the singles between spaces don't contribute any ! energy because in this case the singles determinants ! all have the wrong total space symmetry. ! ! FINAL E= -93.0223942017, 11 iters, RMS grad=0.045100935 ! $contrl scftyp=mcscf runtyp=gradient nzvar=3 $end $system timlim=3 mwords=2 memddi=1 $end $basis gbasis=n31 ngauss=6 ndfunc=1 npfunc=1 $end $zmat izmat(1)=1,1,2, 1,2,3, 5,1,2,3 $end $libe apts(1)=1.0,0.0,0.0 $end ! reordering is sigma before pi-x before pi-y before empty $guess guess=moread norb=35 norder=1 iorder(3)=3,4,5,10,14, 6,9, 7,8, 11,12,13 $end $mcscf soscf=.true. cistep=ormas $end $det ncore=2 nact=9 nels=10 $end $ormas nspace=3 mstart(1)=3,8,10 mine(1)=4,0,0 maxe(1)=8,4,4 $end ! uncomment the following lines to convert this run ! from a MCSCF nuclear gradient, into a 2nd order ! perturbation theory energy correction using GMCQDPT. ! E(MP2)= -93.1328290859, reference wt= 96.974% --- $contrl runtyp=energy mplevl=2 $end --- $system mwords=10 memddi=10 $end --- $mcscf soscf=.true. cistep=gmcci $end --- $gmcpt nmofzc=2 nmodoc=0 nmoact=9 reftyp=ormas --- nspace=3 mstart(1)=3,8,10 mine(1)=4,0,0 --- maxe(1)=8,4,4 $end --- $mrmp mrpt=gmcpt $end $data HCN...6-31G(d,p) MCSCF using ORMAS...RHF geometry Cnv 4 H 1.0 0.0 0.0 -1.0589956 C 6.0 0.0 0.0 0.0 N 7.0 0.0 0.0 1.1327718 $end --- CLOSED SHELL MO's --- GENERATED Mon, Jan 13, 2003 E(RHF)= -92.8771381048, with MVOQ=4 used to make virtuals. $VEC 1 1 6.10922109E-04 1.07533718E-03 0.00000000E+00 0.00000000E+00 4.42507695E-04 1 2 1.75366151E-05-1.72810573E-04 0.00000000E+00 0.00000000E+00-9.47889504E-04 1 3 2.89414343E-03 0.00000000E+00 0.00000000E+00 2.96549645E-03 1.07901609E-04 1 4 1.07901609E-04-1.72288335E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 1 5 9.95305688E-01 2.46861793E-02 0.00000000E+00 0.00000000E+00-2.92654993E-03 1 6-4.79495148E-03 0.00000000E+00 0.00000000E+00 1.85514887E-03-3.37808198E-03 1 7-3.37808198E-03-1.52807879E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 1-1.15525794E-03 3.48261138E-03 0.00000000E+00 0.00000000E+00-9.71684198E-04 2 2 9.95374961E-01 2.73297492E-02 0.00000000E+00 0.00000000E+00-3.63054503E-04 2 3-3.86113550E-03 0.00000000E+00 0.00000000E+00 4.26467557E-03-3.23620823E-03 2 4-3.23620823E-03 1.35523373E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 5-1.11956008E-03-1.84559458E-04 0.00000000E+00 0.00000000E+00 2.03271397E-05 2 6-3.66655602E-03 0.00000000E+00 0.00000000E+00 1.67964518E-03-6.88326209E-05 2 7-6.88326209E-05 2.95725216E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 1 3.26071420E-02-3.66127090E-02 0.00000000E+00 0.00000000E+00 4.26276030E-03 3 2-1.53313092E-01 2.82196442E-01 0.00000000E+00 0.00000000E+00 2.12532082E-01 3 3 8.72642450E-02 0.00000000E+00 0.00000000E+00-7.14201363E-02-1.61524808E-02 3 4-1.61524808E-02 2.32081370E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 5-1.82925943E-01 3.63685385E-01 0.00000000E+00 0.00000000E+00-1.92633163E-01 3 6 3.75291805E-01 0.00000000E+00 0.00000000E+00-7.01246394E-02-1.42297886E-02 3 7-1.42297886E-02 2.03541799E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 1-3.03544610E-01-1.37206223E-01 0.00000000E+00 0.00000000E+00-1.91043061E-02 4 2 1.24926444E-01-2.53728189E-01 0.00000000E+00 0.00000000E+00 3.36640440E-01 4 3-2.32800675E-01 0.00000000E+00 0.00000000E+00 1.45565112E-01 7.27018150E-03 4 4 7.27018150E-03-2.34974945E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 5-6.89988360E-02 1.57335722E-01 0.00000000E+00 0.00000000E+00 5.97019471E-03 4 6 1.03479476E-01 0.00000000E+00 0.00000000E+00 3.32202711E-02-3.12593904E-03 4 7-3.12593904E-03 6.27445338E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 1 8.06734562E-02 9.75552699E-02 0.00000000E+00 0.00000000E+00 2.99762374E-04 5 2 6.34149773E-02-1.37576964E-01 0.00000000E+00 0.00000000E+00-2.52279359E-01 5 3-4.44378461E-02 0.00000000E+00 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