Dear Molpro-Users,<br><br>I have found a big curiosity...I don't understand why, but when I try to run a sa17casscf(2,9) of the ethylene on the D2d geometry (in fact I use C2v)...Molpro found different allowed solution for the same input.<br>
That is, with the same input file, I obtain different natural orbitals... <br><br>Could some one tell me why? <br>Is on some initial step a random number involved?<br><br>Find below the input file.<br>Thank you !<br>quim<br>
<br><br>memory,128,m<br>print,basis,orbitals,civector<br>symmetry,x,y<br>angstrom<br>geometry={<br>C1<br>C2 , C1 , cc<br>X1 , C1 , 1. , C2 , 90.<br>X2 , C2 , 1. , C1 , 90. , X1 , 180.<br>X3 , C1 , 1. , C2 , 90. , X1 , xccx<br>
X4 , C1 , 1. , C2 , 90. , X2 , xccx<br>X5 , C2 , 1. , C1 , 90. , X1 , xccx<br>X6 , C2 , 1. , C1 , 90. , X2 , xccx<br>H1 , C1 , ch , C2 , cch , X3 ,-xcch<br>H2 , C1 , ch , C2 , cch , X4 , xcch<br>H3 , C2 , ch , C1 , cch , X5 , xcch<br>
H4 , C2 , ch , C1 , cch , X6 ,-xcch<br>}<br>cc=1.339 Ang<br>ch=1.086 Ang<br>cch=121.2 Degree<br>xccx=45. Degree<br>xcch=0. Degree<br>cartesian<br>basis=6-31+G*<br>{mcscf<br>closed,5,1,1,0<br>occ,5,2,2,0<br>wf,16,1,0;state,2<br>
wf,16,4,0;state,1<br>}<br>{mcscf<br>closed,5,1,1,0<br>occ,8,4,4,0<br>wf,16,1,0;state,6<br>select<br>con,0,0,0,2,0,0,0,0,0<br>con,0,0,0,0,0,0,2,0,0<br>con,0,0,0,1,1,0,0,0,0<br>con,0,0,0,1,0,1,0,0,0<br>con,0,0,0,0,0,0,1,1,0<br>
con,0,0,0,0,0,0,1,0,1<br>wf,16,2,0;state,3<br>select<br>con,1,0,0,1,0,0,0,0,0<br>con,0,1,0,1,0,0,0,0,0<br>con,0,0,1,1,0,0,0,0,0<br>wf,16,3,0;state,3<br>select<br>con,1,0,0,0,0,0,1,0,0<br>con,0,1,0,0,0,0,1,0,0<br>con,0,0,1,0,0,0,1,0,0<br>
wf,16,4,0;state,5<br>select<br>con,0,0,0,1,0,0,1,0,0<br>con,0,0,0,1,0,0,0,1,0<br>con,0,0,0,1,0,0,0,0,1<br>con,0,0,0,0,1,0,1,0,0<br>con,0,0,0,0,0,1,1,0,0<br>orbital,2140.2<br>}<br>put,molden,ethy_sa17sas29_6-31+Gd_xx_mp_C2v.molden<br>
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<br>-- <br>Joaquim Jornet Somoza<br>Postdoctoral Researcher                          email: <a href="mailto:quim.jornet@gmail.com" target="_blank">j.jornet.somoza@gmail.com</a><br>Dynamique Réactionnelle                         tel:  0033 46714 3914
<br>Institut Charles GERHARDT-<span>CNRS</span> 5253
<br>Université Montpellier 2