<div dir="ltr"><div><div>Hi! to every one,<br></div>i´m currently try to compute a task in wich i have to calculate the dissociation of to aluminium atoms in the vaacum with several method (didactical purpose).<br></div><div>i really do not understand why when the program run to uccsd(t) the program stop with this error output<br><br>NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD. NELEC=  26  NCORE= 10  NCLOS=  0  NOCC= 14  MS2= 2<br><br><br></div><div>here is my input<br><br>  ***Al dimer dissociation curve<br><br>  memory, 5000, m<br>  gprint, orbital=20,basis,civector<br><br>  do,i=1,75;<br><br>  r=0.5+(i-1)*0.05;<br><br>  angstrom<br><br>  geometry={<br>  Al1<br>  Al2     Al1 r<br>  }<br><br><br>  basis = avtz<br><br>  {rhf;                                                                          !HF Method<br>  occ,5,2,2,0,3,1,1,0;<br>  closed,3,1,1,0,3,1,1,0;<br>  open,2.2,2.3<br>  wf,26,4,2;<br>  }<br><br>  e_al2-hf-z3(i)=energy<br><br>  {mcscf;                                                                        !MCSCF Method<br>  occ,5,2,2,0,3,1,1,0;<br>  closed,3,1,1,0,3,1,1,0;<br>  wf,26,4,2;<br>  }<br><br>  e_al2-mcscf-z3(i)=energy<br><br>                                                                                <br>  {uccsd(t);                                                                     ! UCCSD(t) Method<br>  start,2100.2;<br>  occ,5,2,2,0,3,1,1,0;<br>  closed,3,1,1,0,3,1,1,0;<br>  wf,26,4,2;<br>  }<br><br>  e_al2-ccsdt-z3(i)=energy<br><br>                                                                           <br> enddo<br><br>---<br><br><br></div><div>do anyone knows how to help me?!<br></div><div>thanks<br></div><div>bruno<br></div></div>