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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