[molpro-user] NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR CCSD

[Bruno Pescara]

Hi! to every one,
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).
i really do not understand why when the program run to uccsd(t) the program
stop with this error output

NUMBER OF OCCUPIED ORBITALS NOT CONSISTENT WITH NUMBER OF ELECTRONS FOR
CCSD. NELEC=  26  NCORE= 10  NCLOS=  0  NOCC= 14  MS2= 2


here is my input

  ***Al dimer dissociation curve

  memory, 5000, m
  gprint, orbital=20,basis,civector

  do,i=1,75;

  r=0.5+(i-1)*0.05;

  angstrom

  geometry={
  Al1
  Al2     Al1 r
  }


  basis = avtz


{rhf;
!HF Method
  occ,5,2,2,0,3,1,1,0;
  closed,3,1,1,0,3,1,1,0;
  open,2.2,2.3
  wf,26,4,2;
  }

  e_al2-hf-z3(i)=energy


{mcscf;
!MCSCF Method
  occ,5,2,2,0,3,1,1,0;
  closed,3,1,1,0,3,1,1,0;
  wf,26,4,2;
  }

  e_al2-mcscf-z3(i)=energy




{uccsd(t);
! UCCSD(t) Method
  start,2100.2;
  occ,5,2,2,0,3,1,1,0;
  closed,3,1,1,0,3,1,1,0;
  wf,26,4,2;
  }

  e_al2-ccsdt-z3(i)=energy


 enddo

---


do anyone knows how to help me?!
thanks
bruno
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20140915/74cafc4f/attachment.html>