RASSCF and number orbitals in AS

sterzel sterzel at chemia.uj.edu.pl
Tue Nov 19 10:53:25 GMT 2002


Dear Molpro users,

I'd like perform very large RASSCF calculations (18 electrons & 18 
orbitals in an active space). Howerer, if I go beyond 14 orbitals in an 
active space program stops and writes:
for 15 orbitals 
...
 Number of core orbitals:         43 ( 43  0 )
 Number of active  orbitals:      15 (  0 15 )
 Number of external orbitals:     24 ( 24  0 )

 State symmetry 1

 Orbital occupancy restrictions for symmetry 1
  2      2       000000002222222                 


 Number of electrons: 16    Spin symmetry=Singlet     Space symmetry=1
 Number of states:     1
 Number of CSFs:    1596
 ********************
    in CICON         
   nshell,mxshel     11     11  
  nshell.ge.mxshel !! 
  Set mxshel=12 in commons cconf,cconf1
       AND         
  Set mxshlr=12 in common cref
 ********************
...


for 17 orbitals 
...
 Number of core orbitals:         42 ( 42  0 )
 Number of active  orbitals:      17 (  2 15 )
 Number of external orbitals:     23 ( 23  0 )

 State symmetry 1
 ********************
 *  in CIREF        *
 * nshell is     10 *
 *  Hardwired !!!   *
 ********************

 Orbital occupancy restrictions for symmetry 1
  2      2       02000000002222222               


 Number of electrons: 18    Spin symmetry=Singlet     Space symmetry=1
 Number of states:     1
 Number of CSFs:    1773
 ********************
    in CICON         
   nshell,mxshel     12     11  
  nshell.ge.mxshel !! 
  Set mxshel=13 in commons cconf,cconf1
       AND         
  Set mxshlr=13 in common cref
 ********************
...

Are "mxshlr" and "nshell" the only ones variables which values 
should I increase?

Thanks a lot, MS


-- 
Mariusz Sterzel
Ph.D. - student in Theoretical Chemistry
Email sterzel at chemia.uj.edu.pl




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